N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide

C26H24ClN3OS — CID 53109438

About N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide

N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide (PubChem CID 53109438) has the molecular formula C26H24ClN3OS and a molecular weight of 462.02 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
• PubChem CID: 53109438
• Molecular Formula: C26H24ClN3OS
• Molecular Weight: 462.02 g/mol
• Exact Mass: 461.13
• IUPAC Name: N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
• SMILES: Cc1cc2c(cc1C)N=C(c1ccccc1)CC(SCC(=O)NCc1ccccc1Cl)=N2
• InChI: InChI=1S/C26H24ClN3OS/c1-17-12-23-24(13-18(17)2)30-26(14-22(29-23)19-8-4-3-5-9-19)32-16-25(31)28-15-20-10-6-7-11-21(20)27/h3-13H,14-16H2,1-2H3,(H,28,31)
• InChIKey: VBQSBEHTKYRKEF-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 53.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.02
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide (CID 53109438) is N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide is Cc1cc2c(cc1C)N=C(c1ccccc1)CC(SCC(=O)NCc1ccccc1Cl)=N2.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?

The InChIKey is VBQSBEHTKYRKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3OS/c1-17-12-23-24(13-18(17)2)30-26(14-22(29-23)19-8-4-3-5-9-19)32-16-25(31)28-15-20-10-6-7-11-21(20)27/h3-13H,14-16H2,1-2H3,(H,28,31).

What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?

N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide has a molecular weight of 462.02 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53109438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).