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

C28H35N3O2S — CID 22514742

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

N-cycloheptyl-4-ethyl-11-methyl-9-oxo-10-(2-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22514742) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is N-cycloheptyl-4-ethyl-11-methyl-9-oxo-10-(2-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-cycloheptyl-4-ethyl-11-methyl-9-oxo-10-(2-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22514742
• Molecular Formula: C28H35N3O2S
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.24
• IUPAC Name: N-cycloheptyl-4-ethyl-11-methyl-9-oxo-10-(2-phenylethyl)-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(CCc2ccccc2)C3=O)s1
• InChI: InChI=1S/C28H35N3O2S/c1-3-22-17-23-25(34-22)18-24-26(32)31(16-15-20-11-7-6-8-12-20)28(2,19-30(23)24)27(33)29-21-13-9-4-5-10-14-21/h6-8,11-12,17-18,21H,3-5,9-10,13-16,19H2,1-2H3,(H,29,33)
• InChIKey: LQBRACXFDKMNPU-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-cycloheptyl-4-ethyl-11-methyl-9-oxo-10-(2-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22514742) is N-cycloheptyl-4-ethyl-11-methyl-9-oxo-10-(2-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

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

The canonical SMILES for N-cycloheptyl-4-ethyl-11-methyl-9-oxo-10-(2-phenylethyl)-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(CCc2ccccc2)C3=O)s1.

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

The InChIKey is LQBRACXFDKMNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-3-22-17-23-25(34-22)18-24-26(32)31(16-15-20-11-7-6-8-12-20)28(2,19-30(23)24)27(33)29-21-13-9-4-5-10-14-21/h6-8,11-12,17-18,21H,3-5,9-10,13-16,19H2,1-2H3,(H,29,33).

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

N-cycloheptyl-4-ethyl-11-methyl-9-oxo-10-(2-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 477.67 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-4-ethyl-11-methyl-9-oxo-10-(2-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 22514742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).