2-amino-N-[7-chloro-1-(2,5-dimethylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide

C27H27ClN4O2S — CID 22437757

About 2-amino-N-[7-chloro-1-(2,5-dimethylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide

2-amino-N-[7-chloro-1-(2,5-dimethylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide (PubChem CID 22437757) has the molecular formula C27H27ClN4O2S and a molecular weight of 507.06 g/mol. Its IUPAC name is 2-amino-N-[7-chloro-1-(2,5-dimethylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[7-chloro-1-(2,5-dimethylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide
• PubChem CID: 22437757
• Molecular Formula: C27H27ClN4O2S
• Molecular Weight: 507.06 g/mol
• Exact Mass: 506.15
• IUPAC Name: 2-amino-N-[7-chloro-1-(2,5-dimethylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide
• SMILES: Cc1ccc(C)c(N2C(=O)C(N(C)C(=O)C(N)CS)N=C(c3ccccc3)c3cc(Cl)ccc32)c1
• InChI: InChI=1S/C27H27ClN4O2S/c1-16-9-10-17(2)23(13-16)32-22-12-11-19(28)14-20(22)24(18-7-5-4-6-8-18)30-25(27(32)34)31(3)26(33)21(29)15-35/h4-14,21,25,35H,15,29H2,1-3H3
• InChIKey: SSAHSISZBHJDOD-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 79.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.06
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[7-chloro-1-(2,5-dimethylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide?

The IUPAC name of 2-amino-N-[7-chloro-1-(2,5-dimethylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide (CID 22437757) is 2-amino-N-[7-chloro-1-(2,5-dimethylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide.

What is the SMILES notation for 2-amino-N-[7-chloro-1-(2,5-dimethylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide?

The canonical SMILES for 2-amino-N-[7-chloro-1-(2,5-dimethylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide is Cc1ccc(C)c(N2C(=O)C(N(C)C(=O)C(N)CS)N=C(c3ccccc3)c3cc(Cl)ccc32)c1.

What is the InChIKey of 2-amino-N-[7-chloro-1-(2,5-dimethylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide?

The InChIKey is SSAHSISZBHJDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2S/c1-16-9-10-17(2)23(13-16)32-22-12-11-19(28)14-20(22)24(18-7-5-4-6-8-18)30-25(27(32)34)31(3)26(33)21(29)15-35/h4-14,21,25,35H,15,29H2,1-3H3.

What are the key properties of 2-amino-N-[7-chloro-1-(2,5-dimethylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide?

2-amino-N-[7-chloro-1-(2,5-dimethylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide has a molecular weight of 507.06 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[7-chloro-1-(2,5-dimethylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide is sourced from PubChem (CID 22437757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).