N-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

C23H26N6O4S — CID 41009486

IUPACN-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C
InChIInChI=1S/C23H26N6O4S/c1-14(2)20(25-22(31)16-8-6-5-7-9-16)21-26-27-23(28(21)4)34-13-19(30)24-18-11-10-17(29(32)33)12-15(18)3/h5-12,14,20H,13H2,1-4H3,(H,24,30)(H,25,31)/t20-/m1/s1
InChIKeyZNGXOZANKSQLQN-HXUWFJFHSA-N
MW482.57 g/mol
LogP3.89
Rot. Bonds9

About N-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

N-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 41009486) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
PubChem CID41009486
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC NameN-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C
InChIInChI=1S/C23H26N6O4S/c1-14(2)20(25-22(31)16-8-6-5-7-9-16)21-26-27-23(28(21)4)34-13-19(30)24-18-11-10-17(29(32)33)12-15(18)3/h5-12,14,20H,13H2,1-4H3,(H,24,30)(H,25,31)/t20-/m1/s1
InChIKeyZNGXOZANKSQLQN-HXUWFJFHSA-N
XLogP3.89
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.89
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

4-chloro-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 41009589
N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126161293
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
4-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126361032
N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126142842
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)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124525899
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-[2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 2966202
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-[(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-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 1314652

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The IUPAC name of 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) is N-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.
What is the SMILES notation for N-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The canonical SMILES for N-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C.
What is the InChIKey of N-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The InChIKey is ZNGXOZANKSQLQN-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-14(2)20(25-22(31)16-8-6-5-7-9-16)21-26-27-23(28(21)4)34-13-19(30)24-18-11-10-17(29(32)33)12-15(18)3/h5-12,14,20H,13H2,1-4H3,(H,24,30)(H,25,31)/t20-/m1/s1.
What are the key properties of N-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
N-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 482.57 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 41009486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).