N-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C23H21N7O4S2 — CID 126144267

About N-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

N-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126144267) has the molecular formula C23H21N7O4S2 and a molecular weight of 523.60 g/mol. Its IUPAC name is N-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126144267
• Molecular Formula: C23H21N7O4S2
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.11
• IUPAC Name: N-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1C
• InChI: InChI=1S/C23H21N7O4S2/c1-14(24-21(32)15-7-4-3-5-8-15)20-27-28-23(29(20)2)36-13-19(31)26-22-25-18(12-35-22)16-9-6-10-17(11-16)30(33)34/h3-12,14H,13H2,1-2H3,(H,24,32)(H,25,26,31)/t14-/m1/s1
• InChIKey: XRFMBLFQJLYREV-CQSZACIVSA-N
• XLogP: 4.07
• TPSA: 144.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	4.07
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-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of N-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126144267) is N-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for N-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for N-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1C.

What is the InChIKey of N-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is XRFMBLFQJLYREV-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21N7O4S2/c1-14(24-21(32)15-7-4-3-5-8-15)20-27-28-23(29(20)2)36-13-19(31)26-22-25-18(12-35-22)16-9-6-10-17(11-16)30(33)34/h3-12,14H,13H2,1-2H3,(H,24,32)(H,25,26,31)/t14-/m1/s1.

What are the key properties of N-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

N-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 523.60 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126144267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).