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

C24H28N6O4S — CID 126142842

IUPACN-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
SMILESCCc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)n1C
InChIInChI=1S/C24H28N6O4S/c1-5-16-9-6-7-12-19(16)25-20(31)14-35-24-28-27-22(29(24)4)21(15(2)3)26-23(32)17-10-8-11-18(13-17)30(33)34/h6-13,15,21H,5,14H2,1-4H3,(H,25,31)(H,26,32)/t21-/m0/s1
InChIKeyXIGLSUOHITXPSP-NRFANRHFSA-N
MW496.59 g/mol
LogP4.14
Rot. Bonds10

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

N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide (PubChem CID 126142842) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
PubChem CID126142842
Molecular FormulaC24H28N6O4S
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC NameN-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
SMILESCCc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)n1C
InChIInChI=1S/C24H28N6O4S/c1-5-16-9-6-7-12-19(16)25-20(31)14-35-24-28-27-22(29(24)4)21(15(2)3)26-23(32)17-10-8-11-18(13-17)30(33)34/h6-13,15,21H,5,14H2,1-4H3,(H,25,31)(H,26,32)/t21-/m0/s1
InChIKeyXIGLSUOHITXPSP-NRFANRHFSA-N
XLogP4.14
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126063156
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
3,4-dichloro-N-[(1R)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126346736
N-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 41009486
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
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
N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126147483
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
N-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 3921958
N-[(1R)-2-methyl-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 124631112
N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126154357
N-[2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 4307840

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?
The IUPAC name of N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide (CID 126142842) is N-[(1S)-1-[5-[2-(2-ethylanilino)-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-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide is CCc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)n1C.
What is the InChIKey of N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?
The InChIKey is XIGLSUOHITXPSP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N6O4S/c1-5-16-9-6-7-12-19(16)25-20(31)14-35-24-28-27-22(29(24)4)21(15(2)3)26-23(32)17-10-8-11-18(13-17)30(33)34/h6-13,15,21H,5,14H2,1-4H3,(H,25,31)(H,26,32)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?
N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide has a molecular weight of 496.59 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide is sourced from PubChem (CID 126142842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).