N-[(1R)-1-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C21H28N6O2S — CID 28523439

About N-[(1R)-1-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

N-[(1R)-1-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 28523439) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 28523439
• Molecular Formula: C21H28N6O2S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.20
• IUPAC Name: N-[(1R)-1-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C=CCn1c(SCC(=O)N2CCN(C)CC2)nnc1[C@@H](C)NC(=O)c1ccccc1
• InChI: InChI=1S/C21H28N6O2S/c1-4-10-27-19(16(2)22-20(29)17-8-6-5-7-9-17)23-24-21(27)30-15-18(28)26-13-11-25(3)12-14-26/h4-9,16H,1,10-15H2,2-3H3,(H,22,29)/t16-/m1/s1
• InChIKey: ADFJZZSGTPVARV-MRXNPFEDSA-N
• XLogP: 1.82
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	1.82
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 N-[(1R)-1-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of N-[(1R)-1-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 28523439) is N-[(1R)-1-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for N-[(1R)-1-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for N-[(1R)-1-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCC(=O)N2CCN(C)CC2)nnc1[C@@H](C)NC(=O)c1ccccc1.

What is the InChIKey of N-[(1R)-1-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is ADFJZZSGTPVARV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-4-10-27-19(16(2)22-20(29)17-8-6-5-7-9-17)23-24-21(27)30-15-18(28)26-13-11-25(3)12-14-26/h4-9,16H,1,10-15H2,2-3H3,(H,22,29)/t16-/m1/s1.

What are the key properties of N-[(1R)-1-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

N-[(1R)-1-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 428.56 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 28523439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).