Research chemical
CAS Number: 1112278-57-5
![1-{11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl}-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide molecular structure, CAS 1112278-57-5](/structure-images/1112278-57-5.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
46507731
Exact Mass
507.209282
InChIKey
HXORWELUHRPVOL-UHFFFAOYSA-N
IUPAC Name
N-[(4-methylphenyl)methyl]-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide
SMILES String
Cc1ccc(CNC(=O)C2CCN(c3ncnc4c3sc3nc(C)cc(-c5ccccc5)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.
1-{11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl}-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide is identified by CAS 1112278-57-5, with molecular formula C30H29N5OS, molecular weight 507.7, InChIKey HXORWELUHRPVOL-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
37
H-bond acceptors
6
H-bond donors
1
Rotatable bonds
5
Ring count
6
Aromatic rings
5
Topological polar surface area
71.01 Ų
Computed LogP
6.06
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
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
1-{11-methyl-13-phenyl-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.
Documentation needs
Review supplier documentation before handling; for research use only.
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