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

C27H33N3O3S — CID 92737401

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

(11S)-N-cycloheptyl-10-[(4-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 92737401) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is (11S)-N-cycloheptyl-10-[(4-ethoxyphenyl)methyl]-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: (11S)-N-cycloheptyl-10-[(4-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 92737401
• Molecular Formula: C27H33N3O3S
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.22
• IUPAC Name: (11S)-N-cycloheptyl-10-[(4-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CCOc1ccc(CN2C(=O)c3cc4sccc4n3C[C@@]2(C)C(=O)NC2CCCCCC2)cc1
• InChI: InChI=1S/C27H33N3O3S/c1-3-33-21-12-10-19(11-13-21)17-30-25(31)23-16-24-22(14-15-34-24)29(23)18-27(30,2)26(32)28-20-8-6-4-5-7-9-20/h10-16,20H,3-9,17-18H2,1-2H3,(H,28,32)/t27-/m0/s1
• InChIKey: VRZDUTGDAREPPU-MHZLTWQESA-N
• XLogP: 5.36
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11S)-N-cycloheptyl-10-[(4-ethoxyphenyl)methyl]-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 (11S)-N-cycloheptyl-10-[(4-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 92737401) is (11S)-N-cycloheptyl-10-[(4-ethoxyphenyl)methyl]-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 (11S)-N-cycloheptyl-10-[(4-ethoxyphenyl)methyl]-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 (11S)-N-cycloheptyl-10-[(4-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCOc1ccc(CN2C(=O)c3cc4sccc4n3C[C@@]2(C)C(=O)NC2CCCCCC2)cc1.

What is the InChIKey of (11S)-N-cycloheptyl-10-[(4-ethoxyphenyl)methyl]-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 VRZDUTGDAREPPU-MHZLTWQESA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-3-33-21-12-10-19(11-13-21)17-30-25(31)23-16-24-22(14-15-34-24)29(23)18-27(30,2)26(32)28-20-8-6-4-5-7-9-20/h10-16,20H,3-9,17-18H2,1-2H3,(H,28,32)/t27-/m0/s1.

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

(11S)-N-cycloheptyl-10-[(4-ethoxyphenyl)methyl]-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 479.65 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-N-cycloheptyl-10-[(4-ethoxyphenyl)methyl]-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 92737401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).