3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

C27H32N6O4S — CID 3359967

About 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (PubChem CID 3359967) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• PubChem CID: 3359967
• Molecular Formula: C27H32N6O4S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.22
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• SMILES: COc1ccc(C=CC(=O)NCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1OC
• InChI: InChI=1S/C27H32N6O4S/c1-31-24(18-28-25(34)12-10-20-9-11-22(36-2)23(17-20)37-3)29-30-27(31)38-19-26(35)33-15-13-32(14-16-33)21-7-5-4-6-8-21/h4-12,17H,13-16,18-19H2,1-3H3,(H,28,34)
• InChIKey: BGDZXDDNXJGNGH-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (CID 3359967) is 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is COc1ccc(C=CC(=O)NCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1OC.

What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The InChIKey is BGDZXDDNXJGNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S/c1-31-24(18-28-25(34)12-10-20-9-11-22(36-2)23(17-20)37-3)29-30-27(31)38-19-26(35)33-15-13-32(14-16-33)21-7-5-4-6-8-21/h4-12,17H,13-16,18-19H2,1-3H3,(H,28,34).

What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide has a molecular weight of 536.66 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 3359967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).