N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide

C31H31ClN6O3S — CID 123193642

About N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide

N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide (PubChem CID 123193642) has the molecular formula C31H31ClN6O3S and a molecular weight of 603.15 g/mol. Its IUPAC name is N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide.

Molecular Properties

• Compound Name: N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide
• PubChem CID: 123193642
• Molecular Formula: C31H31ClN6O3S
• Molecular Weight: 603.15 g/mol
• Exact Mass: 602.19
• IUPAC Name: N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCNC(=O)c1cccc(SC)c1)c1nnc(C)n1-2
• InChI: InChI=1S/C31H31ClN6O3S/c1-19-36-37-30-26(18-28(39)33-14-5-15-34-31(40)21-6-4-7-24(16-21)42-3)35-29(20-8-10-22(32)11-9-20)25-17-23(41-2)12-13-27(25)38(19)30/h4,6-13,16-17,26H,5,14-15,18H2,1-3H3,(H,33,39)(H,34,40)
• InChIKey: SJQNIHRNIPGQMM-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 110.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.15
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide?

The IUPAC name of N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide (CID 123193642) is N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide.

What is the SMILES notation for N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide?

The canonical SMILES for N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCNC(=O)c1cccc(SC)c1)c1nnc(C)n1-2.

What is the InChIKey of N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide?

The InChIKey is SJQNIHRNIPGQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O3S/c1-19-36-37-30-26(18-28(39)33-14-5-15-34-31(40)21-6-4-7-24(16-21)42-3)35-29(20-8-10-22(32)11-9-20)25-17-23(41-2)12-13-27(25)38(19)30/h4,6-13,16-17,26H,5,14-15,18H2,1-3H3,(H,33,39)(H,34,40).

What are the key properties of N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide?

N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide has a molecular weight of 603.15 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide is sourced from PubChem (CID 123193642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).