N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide

C25H25N7O4S2 — CID 126133668

About N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide

N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide (PubChem CID 126133668) has the molecular formula C25H25N7O4S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide
• PubChem CID: 126133668
• Molecular Formula: C25H25N7O4S2
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.14
• IUPAC Name: N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide
• SMILES: CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C
• InChI: InChI=1S/C25H25N7O4S2/c1-15(2)21(28-23(34)17-10-7-11-18(12-17)32(35)36)22-29-30-25(31(22)3)38-14-20(33)27-24-26-19(13-37-24)16-8-5-4-6-9-16/h4-13,15,21H,14H2,1-3H3,(H,28,34)(H,26,27,33)/t21-/m0/s1
• InChIKey: QPRUAWYUPWYWFE-NRFANRHFSA-N
• XLogP: 4.70
• TPSA: 144.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide?

The IUPAC name of N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide (CID 126133668) is N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide.

What is the SMILES notation for N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide?

The canonical SMILES for N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide is CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C.

What is the InChIKey of N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide?

The InChIKey is QPRUAWYUPWYWFE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25N7O4S2/c1-15(2)21(28-23(34)17-10-7-11-18(12-17)32(35)36)22-29-30-25(31(22)3)38-14-20(33)27-24-26-19(13-37-24)16-8-5-4-6-9-16/h4-13,15,21H,14H2,1-3H3,(H,28,34)(H,26,27,33)/t21-/m0/s1.

What are the key properties of N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide?

N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide has a molecular weight of 551.65 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide is sourced from PubChem (CID 126133668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).