N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide

C23H26N6O5S — CID 126147483

IUPACN-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
SMILESCOc1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2C)c1
InChIInChI=1S/C23H26N6O5S/c1-14(2)20(25-22(31)15-7-5-9-17(11-15)29(32)33)21-26-27-23(28(21)3)35-13-19(30)24-16-8-6-10-18(12-16)34-4/h5-12,14,20H,13H2,1-4H3,(H,24,30)(H,25,31)/t20-/m0/s1
InChIKeyUPMSLKRBISZMOC-FQEVSTJZSA-N
MW498.57 g/mol
LogP3.59
Rot. Bonds10

About N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide

N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide (PubChem CID 126147483) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
PubChem CID126147483
Molecular FormulaC23H26N6O5S
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC NameN-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
SMILESCOc1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2C)c1
InChIInChI=1S/C23H26N6O5S/c1-14(2)20(25-22(31)15-7-5-9-17(11-15)29(32)33)21-26-27-23(28(21)3)35-13-19(30)24-16-8-6-10-18(12-16)34-4/h5-12,14,20H,13H2,1-4H3,(H,24,30)(H,25,31)/t20-/m0/s1
InChIKeyUPMSLKRBISZMOC-FQEVSTJZSA-N
XLogP3.59
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 3260625
4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126147411
N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126149031
4-chloro-N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 1287237
N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126142842
4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 5042762
N-[(1R)-1-[5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126157443
N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide
CID 126130683
propan-2-yl 3-[[2-[[4-ethyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126146084
methyl 4-[[2-[[4-ethyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126129669
4-methoxy-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 124553772
4-methoxy-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 124553773

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?
The IUPAC name of N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide (CID 126147483) is N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide is COc1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2C)c1.
What is the InChIKey of N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?
The InChIKey is UPMSLKRBISZMOC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N6O5S/c1-14(2)20(25-22(31)15-7-5-9-17(11-15)29(32)33)21-26-27-23(28(21)3)35-13-19(30)24-16-8-6-10-18(12-16)34-4/h5-12,14,20H,13H2,1-4H3,(H,24,30)(H,25,31)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?
N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide has a molecular weight of 498.57 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide is sourced from PubChem (CID 126147483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).