N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide

C22H24N6O4S — CID 126178593

IUPACN-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
SMILESCc1cccc(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2)c1
InChIInChI=1S/C22H24N6O4S/c1-13(2)19(24-21(30)15-7-5-9-17(11-15)28(31)32)20-25-22(27-26-20)33-12-18(29)23-16-8-4-6-14(3)10-16/h4-11,13,19H,12H2,1-3H3,(H,23,29)(H,24,30)(H,25,26,27)/t19-/m0/s1
InChIKeyCFYLXRCUHGRALT-IBGZPJMESA-N
MW468.54 g/mol
LogP3.88
Rot. Bonds9

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

N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide (PubChem CID 126178593) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
PubChem CID126178593
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC NameN-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
SMILESCc1cccc(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2)c1
InChIInChI=1S/C22H24N6O4S/c1-13(2)19(24-21(30)15-7-5-9-17(11-15)28(31)32)20-25-22(27-26-20)33-12-18(29)23-16-8-4-6-14(3)10-16/h4-11,13,19H,12H2,1-3H3,(H,23,29)(H,24,30)(H,25,26,27)/t19-/m0/s1
InChIKeyCFYLXRCUHGRALT-IBGZPJMESA-N
XLogP3.88
TPSA142.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126158632
N-[(1R)-1-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126163258
N-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126169615
N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126169236
N-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide
CID 3382626
N-(3-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40628976
N-[(1R)-2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126157229
N-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126178331
N-[(1R)-2-methyl-1-[3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126163443
N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 5141359
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 4570476

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide?
The IUPAC name of N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide (CID 126178593) is N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide?
The canonical SMILES for N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide is Cc1cccc(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2)c1.
What is the InChIKey of N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide?
The InChIKey is CFYLXRCUHGRALT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-13(2)19(24-21(30)15-7-5-9-17(11-15)28(31)32)20-25-22(27-26-20)33-12-18(29)23-16-8-4-6-14(3)10-16/h4-11,13,19H,12H2,1-3H3,(H,23,29)(H,24,30)(H,25,26,27)/t19-/m0/s1.
What are the key properties of N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide?
N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide has a molecular weight of 468.54 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide is sourced from PubChem (CID 126178593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).