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

C27H27N3OS — CID 53109417

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

N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide (PubChem CID 53109417) has the molecular formula C27H27N3OS and a molecular weight of 441.60 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
• PubChem CID: 53109417
• Molecular Formula: C27H27N3OS
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.19
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
• SMILES: Cc1ccc(NC(=O)CSC2=Nc3cc(C)c(C)cc3N=C(c3ccccc3)C2)cc1C
• InChI: InChI=1S/C27H27N3OS/c1-17-10-11-22(12-18(17)2)28-26(31)16-32-27-15-23(21-8-6-5-7-9-21)29-24-13-19(3)20(4)14-25(24)30-27/h5-14H,15-16H2,1-4H3,(H,28,31)
• InChIKey: DIFPVMIUEBDISY-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 53.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide (CID 53109417) is N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSC2=Nc3cc(C)c(C)cc3N=C(c3ccccc3)C2)cc1C.

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

The InChIKey is DIFPVMIUEBDISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3OS/c1-17-10-11-22(12-18(17)2)28-26(31)16-32-27-15-23(21-8-6-5-7-9-21)29-24-13-19(3)20(4)14-25(24)30-27/h5-14H,15-16H2,1-4H3,(H,28,31).

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

N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide has a molecular weight of 441.60 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53109417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).