15-[(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]pentadecane-1,14-dione

C49H60ClN7O6S — CID 161460526

About 15-[(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]pentadecane-1,14-dione

15-[(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]pentadecane-1,14-dione (PubChem CID 161460526) has the molecular formula C49H60ClN7O6S and a molecular weight of 910.58 g/mol. Its IUPAC name is 15-[(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]pentadecane-1,14-dione.

Molecular Properties

• Compound Name: 15-[(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]pentadecane-1,14-dione
• PubChem CID: 161460526
• Molecular Formula: C49H60ClN7O6S
• Molecular Weight: 910.58 g/mol
• Exact Mass: 909.40
• IUPAC Name: 15-[(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]pentadecane-1,14-dione
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCCCCCCCCCCC(=O)N1CCN(S(=O)(=O)c3cc(-c4c(C)noc4C)ccc3C)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C49H60ClN7O6S/c1-33-18-19-38(47-34(2)54-63-35(47)3)30-45(33)64(60,61)56-28-26-55(27-29-56)46(59)17-15-13-11-9-7-6-8-10-12-14-16-40(58)31-43-49-53-52-36(4)57(49)44-25-24-41(62-5)32-42(44)48(51-43)37-20-22-39(50)23-21-37/h18-25,30,32,43H,6-17,26-29,31H2,1-5H3/t43-/m0/s1
• InChIKey: WBSXHQOUKAFAJW-QLKFWGTOSA-N
• XLogP: 9.88
• TPSA: 153.09 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.58
LogP ≤ 5	9.88
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 15-[(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]pentadecane-1,14-dione?

The IUPAC name of 15-[(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]pentadecane-1,14-dione (CID 161460526) is 15-[(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]pentadecane-1,14-dione.

What is the SMILES notation for 15-[(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]pentadecane-1,14-dione?

The canonical SMILES for 15-[(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]pentadecane-1,14-dione is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCCCCCCCCCCC(=O)N1CCN(S(=O)(=O)c3cc(-c4c(C)noc4C)ccc3C)CC1)c1nnc(C)n1-2.

What is the InChIKey of 15-[(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]pentadecane-1,14-dione?

The InChIKey is WBSXHQOUKAFAJW-QLKFWGTOSA-N. The full InChI is InChI=1S/C49H60ClN7O6S/c1-33-18-19-38(47-34(2)54-63-35(47)3)30-45(33)64(60,61)56-28-26-55(27-29-56)46(59)17-15-13-11-9-7-6-8-10-12-14-16-40(58)31-43-49-53-52-36(4)57(49)44-25-24-41(62-5)32-42(44)48(51-43)37-20-22-39(50)23-21-37/h18-25,30,32,43H,6-17,26-29,31H2,1-5H3/t43-/m0/s1.

What are the key properties of 15-[(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]pentadecane-1,14-dione?

15-[(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]pentadecane-1,14-dione has a molecular weight of 910.58 g/mol, XLogP of 9.88, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[(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]pentadecane-1,14-dione is sourced from PubChem (CID 161460526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).