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

C26H23Cl2N3OS — CID 53043566

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

2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 53043566) has the molecular formula C26H23Cl2N3OS and a molecular weight of 496.46 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
• PubChem CID: 53043566
• Molecular Formula: C26H23Cl2N3OS
• Molecular Weight: 496.46 g/mol
• Exact Mass: 495.09
• IUPAC Name: 2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
• SMILES: Cc1cc2c(cc1C)N=C(c1ccc(Cl)cc1)CC(SCC(=O)NCc1ccc(Cl)cc1)=N2
• InChI: InChI=1S/C26H23Cl2N3OS/c1-16-11-23-24(12-17(16)2)31-26(13-22(30-23)19-5-9-21(28)10-6-19)33-15-25(32)29-14-18-3-7-20(27)8-4-18/h3-12H,13-15H2,1-2H3,(H,29,32)
• InChIKey: GKGYOUQJHBDEOZ-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 53.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.46
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (CID 53043566) is 2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide is Cc1cc2c(cc1C)N=C(c1ccc(Cl)cc1)CC(SCC(=O)NCc1ccc(Cl)cc1)=N2.

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

The InChIKey is GKGYOUQJHBDEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3OS/c1-16-11-23-24(12-17(16)2)31-26(13-22(30-23)19-5-9-21(28)10-6-19)33-15-25(32)29-14-18-3-7-20(27)8-4-18/h3-12H,13-15H2,1-2H3,(H,29,32).

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

2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 496.46 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 53043566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).