13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylpiperazin-1-yl]tridecane-1,12-dione

C47H56ClN7O6S — CID 158743231

About 13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylpiperazin-1-yl]tridecane-1,12-dione

13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylpiperazin-1-yl]tridecane-1,12-dione (PubChem CID 158743231) has the molecular formula C47H56ClN7O6S and a molecular weight of 882.53 g/mol. Its IUPAC name is 13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylpiperazin-1-yl]tridecane-1,12-dione.

Molecular Properties

• Compound Name: 13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylpiperazin-1-yl]tridecane-1,12-dione
• PubChem CID: 158743231
• Molecular Formula: C47H56ClN7O6S
• Molecular Weight: 882.53 g/mol
• Exact Mass: 881.37
• IUPAC Name: 13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylpiperazin-1-yl]tridecane-1,12-dione
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCCCCCCCCC(=O)N1CCN(S(=O)(=O)c3cc(-c4c(C)noc4C)ccc3C)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C47H56ClN7O6S/c1-31-16-17-36(45-32(2)52-61-33(45)3)28-43(31)62(58,59)54-26-24-53(25-27-54)44(57)15-13-11-9-7-6-8-10-12-14-38(56)29-41-47-51-50-34(4)55(47)42-23-22-39(60-5)30-40(42)46(49-41)35-18-20-37(48)21-19-35/h16-23,28,30,41H,6-15,24-27,29H2,1-5H3/t41-/m0/s1
• InChIKey: IMOJHOJDUWFQPC-RWYGWLOXSA-N
• XLogP: 9.10
• TPSA: 153.09 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.53
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylpiperazin-1-yl]tridecane-1,12-dione?

The IUPAC name of 13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylpiperazin-1-yl]tridecane-1,12-dione (CID 158743231) is 13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylpiperazin-1-yl]tridecane-1,12-dione.

What is the SMILES notation for 13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylpiperazin-1-yl]tridecane-1,12-dione?

The canonical SMILES for 13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylpiperazin-1-yl]tridecane-1,12-dione is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCCCCCCCCC(=O)N1CCN(S(=O)(=O)c3cc(-c4c(C)noc4C)ccc3C)CC1)c1nnc(C)n1-2.

What is the InChIKey of 13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylpiperazin-1-yl]tridecane-1,12-dione?

The InChIKey is IMOJHOJDUWFQPC-RWYGWLOXSA-N. The full InChI is InChI=1S/C47H56ClN7O6S/c1-31-16-17-36(45-32(2)52-61-33(45)3)28-43(31)62(58,59)54-26-24-53(25-27-54)44(57)15-13-11-9-7-6-8-10-12-14-38(56)29-41-47-51-50-34(4)55(47)42-23-22-39(60-5)30-40(42)46(49-41)35-18-20-37(48)21-19-35/h16-23,28,30,41H,6-15,24-27,29H2,1-5H3/t41-/m0/s1.

What are the key properties of 13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylpiperazin-1-yl]tridecane-1,12-dione?

13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylpiperazin-1-yl]tridecane-1,12-dione has a molecular weight of 882.53 g/mol, XLogP of 9.10, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylpiperazin-1-yl]tridecane-1,12-dione is sourced from PubChem (CID 158743231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).