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

C27H27N3O2S — CID 95068062

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

(11S)-N-benzyl-11-methyl-10-[2-(4-methylphenyl)ethyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (PubChem CID 95068062) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is (11S)-N-benzyl-11-methyl-10-[2-(4-methylphenyl)ethyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11S)-N-benzyl-11-methyl-10-[2-(4-methylphenyl)ethyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• PubChem CID: 95068062
• Molecular Formula: C27H27N3O2S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.18
• IUPAC Name: (11S)-N-benzyl-11-methyl-10-[2-(4-methylphenyl)ethyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• SMILES: Cc1ccc(CCN2C(=O)c3cc4ccsc4n3C[C@@]2(C)C(=O)NCc2ccccc2)cc1
• InChI: InChI=1S/C27H27N3O2S/c1-19-8-10-20(11-9-19)12-14-30-24(31)23-16-22-13-15-33-25(22)29(23)18-27(30,2)26(32)28-17-21-6-4-3-5-7-21/h3-11,13,15-16H,12,14,17-18H2,1-2H3,(H,28,32)/t27-/m0/s1
• InChIKey: PSXDNCZUMOIOJA-MHZLTWQESA-N
• XLogP: 4.78
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (11S)-N-benzyl-11-methyl-10-[2-(4-methylphenyl)ethyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (CID 95068062) is (11S)-N-benzyl-11-methyl-10-[2-(4-methylphenyl)ethyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.

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

The canonical SMILES for (11S)-N-benzyl-11-methyl-10-[2-(4-methylphenyl)ethyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is Cc1ccc(CCN2C(=O)c3cc4ccsc4n3C[C@@]2(C)C(=O)NCc2ccccc2)cc1.

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

The InChIKey is PSXDNCZUMOIOJA-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-19-8-10-20(11-9-19)12-14-30-24(31)23-16-22-13-15-33-25(22)29(23)18-27(30,2)26(32)28-17-21-6-4-3-5-7-21/h3-11,13,15-16H,12,14,17-18H2,1-2H3,(H,28,32)/t27-/m0/s1.

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

(11S)-N-benzyl-11-methyl-10-[2-(4-methylphenyl)ethyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-N-benzyl-11-methyl-10-[2-(4-methylphenyl)ethyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is sourced from PubChem (CID 95068062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).