Research chemical
CAS Number: 1114876-96-8
![Ethyl 1-(1-{11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl}piperidine-4-carbonyl)piperidine-4-carboxylate molecular structure, CAS 1114876-96-8](/structure-images/1114876-96-8.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
46298969
Exact Mass
481.214761
InChIKey
DCYJCNSRLPAHOP-UHFFFAOYSA-N
IUPAC Name
ethyl 1-[1-(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
SMILES String
CCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4c3sc3nc(C)cc(C)c34)CC2)CC1
No physical property values available.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
Ethyl 1-(1-{11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl}piperidine-4-carbonyl)piperidine-4-carboxylate is identified by CAS 1114876-96-8, with molecular formula C25H31N5O3S, molecular weight 481.6, InChIKey DCYJCNSRLPAHOP-UHFFFAOYSA-N.
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Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
34
H-bond acceptors
8
H-bond donors
0
Rotatable bonds
4
Ring count
5
Aromatic rings
3
Topological polar surface area
88.52 Ų
Computed LogP
3.87
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
Ethyl 1-(1-{11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7. 4. 0.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
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