6-amino-N,N-dibenzyl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide

C28H29N3OS — CID 171133184

About 6-amino-N,N-dibenzyl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N,N-dibenzyl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 171133184) has the molecular formula C28H29N3OS and a molecular weight of 455.63 g/mol. Its IUPAC name is 6-amino-N,N-dibenzyl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: 6-amino-N,N-dibenzyl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
• PubChem CID: 171133184
• Molecular Formula: C28H29N3OS
• Molecular Weight: 455.63 g/mol
• Exact Mass: 455.20
• IUPAC Name: 6-amino-N,N-dibenzyl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
• SMILES: Nc1c(C(=O)N(Cc2ccccc2)Cc2ccccc2)sc2nc3c(cc12)CCCCCC3
• InChI: InChI=1S/C28H29N3OS/c29-25-23-17-22-15-9-1-2-10-16-24(22)30-27(23)33-26(25)28(32)31(18-20-11-5-3-6-12-20)19-21-13-7-4-8-14-21/h3-8,11-14,17H,1-2,9-10,15-16,18-19,29H2
• InChIKey: DOKJMZCALVEHGV-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 59.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.63
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-amino-N,N-dibenzyl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?

The IUPAC name of 6-amino-N,N-dibenzyl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (CID 171133184) is 6-amino-N,N-dibenzyl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide.

What is the SMILES notation for 6-amino-N,N-dibenzyl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?

The canonical SMILES for 6-amino-N,N-dibenzyl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is Nc1c(C(=O)N(Cc2ccccc2)Cc2ccccc2)sc2nc3c(cc12)CCCCCC3.

What is the InChIKey of 6-amino-N,N-dibenzyl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?

The InChIKey is DOKJMZCALVEHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3OS/c29-25-23-17-22-15-9-1-2-10-16-24(22)30-27(23)33-26(25)28(32)31(18-20-11-5-3-6-12-20)19-21-13-7-4-8-14-21/h3-8,11-14,17H,1-2,9-10,15-16,18-19,29H2.

What are the key properties of 6-amino-N,N-dibenzyl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?

6-amino-N,N-dibenzyl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 455.63 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N,N-dibenzyl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 171133184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).