3-[(9R)-9-methyl-11-oxo-8-thia-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide

C27H27N3O2S — CID 134691275

About 3-[(9R)-9-methyl-11-oxo-8-thia-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide

3-[(9R)-9-methyl-11-oxo-8-thia-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide (PubChem CID 134691275) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-[(9R)-9-methyl-11-oxo-8-thia-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[(9R)-9-methyl-11-oxo-8-thia-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide
• PubChem CID: 134691275
• Molecular Formula: C27H27N3O2S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.18
• IUPAC Name: 3-[(9R)-9-methyl-11-oxo-8-thia-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide
• SMILES: Cc1ccc(CCNC(=O)c2cccc(N3C(=O)NC4C[C@@]3(C)Sc3ccccc34)c2)cc1
• InChI: InChI=1S/C27H27N3O2S/c1-18-10-12-19(13-11-18)14-15-28-25(31)20-6-5-7-21(16-20)30-26(32)29-23-17-27(30,2)33-24-9-4-3-8-22(23)24/h3-13,16,23H,14-15,17H2,1-2H3,(H,28,31)(H,29,32)/t23?,27-/m1/s1
• InChIKey: REUYBVCJSGFFPH-IQHZPMLTSA-N
• XLogP: 5.45
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(9R)-9-methyl-11-oxo-8-thia-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide?

The IUPAC name of 3-[(9R)-9-methyl-11-oxo-8-thia-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide (CID 134691275) is 3-[(9R)-9-methyl-11-oxo-8-thia-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide.

What is the SMILES notation for 3-[(9R)-9-methyl-11-oxo-8-thia-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide?

The canonical SMILES for 3-[(9R)-9-methyl-11-oxo-8-thia-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide is Cc1ccc(CCNC(=O)c2cccc(N3C(=O)NC4C[C@@]3(C)Sc3ccccc34)c2)cc1.

What is the InChIKey of 3-[(9R)-9-methyl-11-oxo-8-thia-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide?

The InChIKey is REUYBVCJSGFFPH-IQHZPMLTSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-18-10-12-19(13-11-18)14-15-28-25(31)20-6-5-7-21(16-20)30-26(32)29-23-17-27(30,2)33-24-9-4-3-8-22(23)24/h3-13,16,23H,14-15,17H2,1-2H3,(H,28,31)(H,29,32)/t23?,27-/m1/s1.

What are the key properties of 3-[(9R)-9-methyl-11-oxo-8-thia-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide?

3-[(9R)-9-methyl-11-oxo-8-thia-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide has a molecular weight of 457.60 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9R)-9-methyl-11-oxo-8-thia-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 134691275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).