10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C27H33N3O2S — CID 22514727

About 10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22514727) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is 10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: 10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22514727
• Molecular Formula: C27H33N3O2S
• Molecular Weight: 463.65 g/mol
• Exact Mass: 463.23
• IUPAC Name: 10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CCc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCCC2)N(Cc2ccccc2)C3=O)s1
• InChI: InChI=1S/C27H33N3O2S/c1-3-21-15-22-24(33-21)16-23-25(31)30(17-19-11-7-6-8-12-19)27(2,18-29(22)23)26(32)28-20-13-9-4-5-10-14-20/h6-8,11-12,15-16,20H,3-5,9-10,13-14,17-18H2,1-2H3,(H,28,32)
• InChIKey: SCYWVFGKIWVCSR-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 54.34 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	463.65
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of 10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22514727) is 10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for 10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for 10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCCC2)N(Cc2ccccc2)C3=O)s1.

What is the InChIKey of 10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is SCYWVFGKIWVCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-3-21-15-22-24(33-21)16-23-25(31)30(17-19-11-7-6-8-12-19)27(2,18-29(22)23)26(32)28-20-13-9-4-5-10-14-20/h6-8,11-12,15-16,20H,3-5,9-10,13-14,17-18H2,1-2H3,(H,28,32).

What are the key properties of 10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 463.65 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 22514727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).