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

C28H35N3O2S — CID 22514753

About N-cycloheptyl-4-ethyl-11-methyl-9-oxo-10-(1-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-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22514753) 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-(1-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-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22514753
• Molecular Formula: C28H35N3O2S
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.24
• IUPAC Name: N-cycloheptyl-4-ethyl-11-methyl-9-oxo-10-(1-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(C(C)c2ccccc2)C3=O)s1
• InChI: InChI=1S/C28H35N3O2S/c1-4-22-16-23-25(34-22)17-24-26(32)31(19(2)20-12-8-7-9-13-20)28(3,18-30(23)24)27(33)29-21-14-10-5-6-11-15-21/h7-9,12-13,16-17,19,21H,4-6,10-11,14-15,18H2,1-3H3,(H,29,33)
• InChIKey: WVVWAGWQPCKAEK-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	6.08
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-(1-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-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22514753) is N-cycloheptyl-4-ethyl-11-methyl-9-oxo-10-(1-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-(1-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-(1-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(C(C)c2ccccc2)C3=O)s1.

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

The InChIKey is WVVWAGWQPCKAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-4-22-16-23-25(34-22)17-24-26(32)31(19(2)20-12-8-7-9-13-20)28(3,18-30(23)24)27(33)29-21-14-10-5-6-11-15-21/h7-9,12-13,16-17,19,21H,4-6,10-11,14-15,18H2,1-3H3,(H,29,33).

What are the key properties of N-cycloheptyl-4-ethyl-11-methyl-9-oxo-10-(1-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-(1-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 6.08, 5 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-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 22514753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).