5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one

C31H35N5O4S — CID 42731592

About 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one

5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one (PubChem CID 42731592) has the molecular formula C31H35N5O4S and a molecular weight of 573.72 g/mol. Its IUPAC name is 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one
• PubChem CID: 42731592
• Molecular Formula: C31H35N5O4S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.24
• IUPAC Name: 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one
• SMILES: COc1ccc(-n2c(SCCCCC(=O)N3CCN(C(=O)c4ccc(C)cc4)C(C)C3)nnc2-c2ccco2)cc1
• InChI: InChI=1S/C31H35N5O4S/c1-22-9-11-24(12-10-22)30(38)35-18-17-34(21-23(35)2)28(37)8-4-5-20-41-31-33-32-29(27-7-6-19-40-27)36(31)25-13-15-26(39-3)16-14-25/h6-7,9-16,19,23H,4-5,8,17-18,20-21H2,1-3H3
• InChIKey: CTWHYFUDVXTTLI-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 93.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	5.48
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 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one?

The IUPAC name of 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one (CID 42731592) is 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one.

What is the SMILES notation for 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one?

The canonical SMILES for 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one is COc1ccc(-n2c(SCCCCC(=O)N3CCN(C(=O)c4ccc(C)cc4)C(C)C3)nnc2-c2ccco2)cc1.

What is the InChIKey of 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one?

The InChIKey is CTWHYFUDVXTTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S/c1-22-9-11-24(12-10-22)30(38)35-18-17-34(21-23(35)2)28(37)8-4-5-20-41-31-33-32-29(27-7-6-19-40-27)36(31)25-13-15-26(39-3)16-14-25/h6-7,9-16,19,23H,4-5,8,17-18,20-21H2,1-3H3.

What are the key properties of 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one?

5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one has a molecular weight of 573.72 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 42731592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).