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

C33H37N5O4S — CID 4602192

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

1-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 4602192) has the molecular formula C33H37N5O4S and a molecular weight of 599.76 g/mol. Its IUPAC name is 1-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 4602192
• Molecular Formula: C33H37N5O4S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.26
• IUPAC Name: 1-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: COc1cc(OC)cc(C(=O)N2CCN(C(=O)CCCSc3nnc(-c4ccccc4)n3-c3ccccc3C)CC2C)c1
• InChI: InChI=1S/C33H37N5O4S/c1-23-11-8-9-14-29(23)38-31(25-12-6-5-7-13-25)34-35-33(38)43-18-10-15-30(39)36-16-17-37(24(2)22-36)32(40)26-19-27(41-3)21-28(20-26)42-4/h5-9,11-14,19-21,24H,10,15-18,22H2,1-4H3
• InChIKey: PJQCQBAOSIPXEK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	5.51
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-(3,5-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 4602192) is 1-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

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

The canonical SMILES for 1-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is COc1cc(OC)cc(C(=O)N2CCN(C(=O)CCCSc3nnc(-c4ccccc4)n3-c3ccccc3C)CC2C)c1.

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

The InChIKey is PJQCQBAOSIPXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4S/c1-23-11-8-9-14-29(23)38-31(25-12-6-5-7-13-25)34-35-33(38)43-18-10-15-30(39)36-16-17-37(24(2)22-36)32(40)26-19-27(41-3)21-28(20-26)42-4/h5-9,11-14,19-21,24H,10,15-18,22H2,1-4H3.

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

1-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 599.76 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 4602192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).