N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C24H27ClN4OS — CID 40891287

About N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 40891287) has the molecular formula C24H27ClN4OS and a molecular weight of 455.03 g/mol. Its IUPAC name is N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 40891287
• Molecular Formula: C24H27ClN4OS
• Molecular Weight: 455.03 g/mol
• Exact Mass: 454.16
• IUPAC Name: N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: Cc1nnc(SCC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)n1C1CCCCC1
• InChI: InChI=1S/C24H27ClN4OS/c1-17-27-28-24(29(17)21-10-6-3-7-11-21)31-16-22(30)26-23(18-8-4-2-5-9-18)19-12-14-20(25)15-13-19/h2,4-5,8-9,12-15,21,23H,3,6-7,10-11,16H2,1H3,(H,26,30)/t23-/m1/s1
• InChIKey: BXBKONZGIMNQFU-HSZRJFAPSA-N
• XLogP: 5.74
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.03
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 40891287) is N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)n1C1CCCCC1.

What is the InChIKey of N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is BXBKONZGIMNQFU-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H27ClN4OS/c1-17-27-28-24(29(17)21-10-6-3-7-11-21)31-16-22(30)26-23(18-8-4-2-5-9-18)19-12-14-20(25)15-13-19/h2,4-5,8-9,12-15,21,23H,3,6-7,10-11,16H2,1H3,(H,26,30)/t23-/m1/s1.

What are the key properties of N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 455.03 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 40891287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).