2,4-dichloro-N-[2-methyl-1-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

C28H32Cl2N6O2S — CID 2954991

About 2,4-dichloro-N-[2-methyl-1-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

2,4-dichloro-N-[2-methyl-1-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 2954991) has the molecular formula C28H32Cl2N6O2S and a molecular weight of 587.58 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-methyl-1-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[2-methyl-1-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 2954991
• Molecular Formula: C28H32Cl2N6O2S
• Molecular Weight: 587.58 g/mol
• Exact Mass: 586.17
• IUPAC Name: 2,4-dichloro-N-[2-methyl-1-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1C(NC(=O)c1ccc(Cl)cc1Cl)C(C)C
• InChI: InChI=1S/C28H32Cl2N6O2S/c1-4-12-36-26(25(19(2)3)31-27(38)22-11-10-20(29)17-23(22)30)32-33-28(36)39-18-24(37)35-15-13-34(14-16-35)21-8-6-5-7-9-21/h4-11,17,19,25H,1,12-16,18H2,2-3H3,(H,31,38)
• InChIKey: AYGDEJIICPGZED-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,4-dichloro-N-[2-methyl-1-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 2954991) is 2,4-dichloro-N-[2-methyl-1-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[2-methyl-1-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1C(NC(=O)c1ccc(Cl)cc1Cl)C(C)C.

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

The InChIKey is AYGDEJIICPGZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N6O2S/c1-4-12-36-26(25(19(2)3)31-27(38)22-11-10-20(29)17-23(22)30)32-33-28(36)39-18-24(37)35-15-13-34(14-16-35)21-8-6-5-7-9-21/h4-11,17,19,25H,1,12-16,18H2,2-3H3,(H,31,38).

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

2,4-dichloro-N-[2-methyl-1-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 587.58 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[2-methyl-1-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 2954991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).