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

C24H28N6O2S — CID 40814429

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

N-[(1S)-1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 40814429) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is N-[(1S)-1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 40814429
• Molecular Formula: C24H28N6O2S
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.20
• IUPAC Name: N-[(1S)-1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C
• InChI: InChI=1S/C24H28N6O2S/c1-18(25-23(32)19-9-5-3-6-10-19)22-26-27-24(28(22)2)33-17-21(31)30-15-13-29(14-16-30)20-11-7-4-8-12-20/h3-12,18H,13-17H2,1-2H3,(H,25,32)/t18-/m0/s1
• InChIKey: IAKZSUBJVRTTFD-SFHVURJKSA-N
• XLogP: 2.75
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.60
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 40814429) is N-[(1S)-1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for N-[(1S)-1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C.

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

The InChIKey is IAKZSUBJVRTTFD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-18(25-23(32)19-9-5-3-6-10-19)22-26-27-24(28(22)2)33-17-21(31)30-15-13-29(14-16-30)20-11-7-4-8-12-20/h3-12,18H,13-17H2,1-2H3,(H,25,32)/t18-/m0/s1.

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

N-[(1S)-1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 464.60 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 40814429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).