1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

C32H35N5O4S — CID 5002316

About 1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 5002316) has the molecular formula C32H35N5O4S and a molecular weight of 585.73 g/mol. Its IUPAC name is 1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 5002316
• Molecular Formula: C32H35N5O4S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.24
• IUPAC Name: 1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: COc1cccc(C(=O)N2CCN(C(=O)CCCSc3nnc(-c4ccccc4)n3-c3ccccc3OC)CC2C)c1
• InChI: InChI=1S/C32H35N5O4S/c1-23-22-35(18-19-36(23)31(39)25-13-9-14-26(21-25)40-2)29(38)17-10-20-42-32-34-33-30(24-11-5-4-6-12-24)37(32)27-15-7-8-16-28(27)41-3/h4-9,11-16,21,23H,10,17-20,22H2,1-3H3
• InChIKey: LUWJKVDENDDZER-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
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 1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 5002316) is 1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

What is the SMILES notation for 1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The canonical SMILES for 1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is COc1cccc(C(=O)N2CCN(C(=O)CCCSc3nnc(-c4ccccc4)n3-c3ccccc3OC)CC2C)c1.

What is the InChIKey of 1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The InChIKey is LUWJKVDENDDZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4S/c1-23-22-35(18-19-36(23)31(39)25-13-9-14-26(21-25)40-2)29(38)17-10-20-42-32-34-33-30(24-11-5-4-6-12-24)37(32)27-15-7-8-16-28(27)41-3/h4-9,11-16,21,23H,10,17-20,22H2,1-3H3.

What are the key properties of 1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 585.73 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 5002316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).