2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[15-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]pentadecyl]acetamide

C47H60ClN7O5S — CID 78051235

About 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[15-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]pentadecyl]acetamide

2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[15-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]pentadecyl]acetamide (PubChem CID 78051235) has the molecular formula C47H60ClN7O5S and a molecular weight of 870.56 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[15-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]pentadecyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[15-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]pentadecyl]acetamide
• PubChem CID: 78051235
• Molecular Formula: C47H60ClN7O5S
• Molecular Weight: 870.56 g/mol
• Exact Mass: 869.41
• IUPAC Name: 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[15-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]pentadecyl]acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCCCCCCCCCCCCCNS(=O)(=O)c1cc(-c3c(C)noc3C)ccc1C)c1nnc(C)n1-2
• InChI: InChI=1S/C47H60ClN7O5S/c1-32-19-20-37(45-33(2)54-60-34(45)3)29-43(32)61(57,58)50-28-18-16-14-12-10-8-6-7-9-11-13-15-17-27-49-44(56)31-41-47-53-52-35(4)55(47)42-26-25-39(59-5)30-40(42)46(51-41)36-21-23-38(48)24-22-36/h19-26,29-30,41,50H,6-18,27-28,31H2,1-5H3,(H,49,56)
• InChIKey: KUOYBTHAAHMTBS-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 153.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.56
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[15-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]pentadecyl]acetamide?

The IUPAC name of 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[15-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]pentadecyl]acetamide (CID 78051235) is 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[15-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]pentadecyl]acetamide.

What is the SMILES notation for 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[15-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]pentadecyl]acetamide?

The canonical SMILES for 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[15-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]pentadecyl]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCCCCCCCCCCCCCNS(=O)(=O)c1cc(-c3c(C)noc3C)ccc1C)c1nnc(C)n1-2.

What is the InChIKey of 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[15-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]pentadecyl]acetamide?

The InChIKey is KUOYBTHAAHMTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60ClN7O5S/c1-32-19-20-37(45-33(2)54-60-34(45)3)29-43(32)61(57,58)50-28-18-16-14-12-10-8-6-7-9-11-13-15-17-27-49-44(56)31-41-47-53-52-35(4)55(47)42-26-25-39(59-5)30-40(42)46(51-41)36-21-23-38(48)24-22-36/h19-26,29-30,41,50H,6-18,27-28,31H2,1-5H3,(H,49,56).

What are the key properties of 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[15-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]pentadecyl]acetamide?

2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[15-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]pentadecyl]acetamide has a molecular weight of 870.56 g/mol, XLogP of 10.27, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[15-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]pentadecyl]acetamide is sourced from PubChem (CID 78051235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).