2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-dimethylpropyl)acetamide

C24H28ClN5OS — CID 126544231

About 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-dimethylpropyl)acetamide

2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-dimethylpropyl)acetamide (PubChem CID 126544231) has the molecular formula C24H28ClN5OS and a molecular weight of 470.04 g/mol. Its IUPAC name is 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-dimethylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-dimethylpropyl)acetamide
• PubChem CID: 126544231
• Molecular Formula: C24H28ClN5OS
• Molecular Weight: 470.04 g/mol
• Exact Mass: 469.17
• IUPAC Name: 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-dimethylpropyl)acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)NCC(C)(C)C)c1nnc(C)n1-2
• InChI: InChI=1S/C24H28ClN5OS/c1-13-14(2)32-23-20(13)21(16-7-9-17(25)10-8-16)27-18(22-29-28-15(3)30(22)23)11-19(31)26-12-24(4,5)6/h7-10,18H,11-12H2,1-6H3,(H,26,31)/t18-/m1/s1
• InChIKey: QXWJFGXUZLPVCL-GOSISDBHSA-N
• XLogP: 5.35
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.04
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-dimethylpropyl)acetamide?

The IUPAC name of 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-dimethylpropyl)acetamide (CID 126544231) is 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-dimethylpropyl)acetamide.

What is the SMILES notation for 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-dimethylpropyl)acetamide?

The canonical SMILES for 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-dimethylpropyl)acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)NCC(C)(C)C)c1nnc(C)n1-2.

What is the InChIKey of 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-dimethylpropyl)acetamide?

The InChIKey is QXWJFGXUZLPVCL-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28ClN5OS/c1-13-14(2)32-23-20(13)21(16-7-9-17(25)10-8-16)27-18(22-29-28-15(3)30(22)23)11-19(31)26-12-24(4,5)6/h7-10,18H,11-12H2,1-6H3,(H,26,31)/t18-/m1/s1.

What are the key properties of 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-dimethylpropyl)acetamide?

2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-dimethylpropyl)acetamide has a molecular weight of 470.04 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-dimethylpropyl)acetamide is sourced from PubChem (CID 126544231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).