N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide

C25H30N6O4S — CID 126138560

About N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide

N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide (PubChem CID 126138560) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
• PubChem CID: 126138560
• Molecular Formula: C25H30N6O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.20
• IUPAC Name: N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
• SMILES: CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C
• InChI: InChI=1S/C25H30N6O4S/c1-4-30-23(22(17(2)3)27-24(33)19-11-8-12-20(15-19)31(34)35)28-29-25(30)36-16-21(32)26-14-13-18-9-6-5-7-10-18/h5-12,15,17,22H,4,13-14,16H2,1-3H3,(H,26,32)(H,27,33)/t22-/m0/s1
• InChIKey: LUZWNBIZFMCOFU-QFIPXVFZSA-N
• XLogP: 3.78
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide (CID 126138560) is N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide.

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

The canonical SMILES for N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide is CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C.

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

The InChIKey is LUZWNBIZFMCOFU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-4-30-23(22(17(2)3)27-24(33)19-11-8-12-20(15-19)31(34)35)28-29-25(30)36-16-21(32)26-14-13-18-9-6-5-7-10-18/h5-12,15,17,22H,4,13-14,16H2,1-3H3,(H,26,32)(H,27,33)/t22-/m0/s1.

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

N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide has a molecular weight of 510.62 g/mol, XLogP of 3.78, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide is sourced from PubChem (CID 126138560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).