(E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide

C21H26N6OS — CID 134013589

IUPAC(E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide
SMILESCSc1nnc(CCCNC(=O)/C=C/c2cnc3ccccc3n2)n1CC(C)C
InChIInChI=1S/C21H26N6OS/c1-15(2)14-27-19(25-26-21(27)29-3)9-6-12-22-20(28)11-10-16-13-23-17-7-4-5-8-18(17)24-16/h4-5,7-8,10-11,13,15H,6,9,12,14H2,1-3H3,(H,22,28)/b11-10+
InChIKeyQGCQKEKGLJIOJE-ZHACJKMWSA-N
MW410.55 g/mol
LogP3.36
Rot. Bonds9

About (E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide

(E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide (PubChem CID 134013589) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is (E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide
PubChem CID134013589
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name(E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide
SMILESCSc1nnc(CCCNC(=O)/C=C/c2cnc3ccccc3n2)n1CC(C)C
InChIInChI=1S/C21H26N6OS/c1-15(2)14-27-19(25-26-21(27)29-3)9-6-12-22-20(28)11-10-16-13-23-17-7-4-5-8-18(17)24-16/h4-5,7-8,10-11,13,15H,6,9,12,14H2,1-3H3,(H,22,28)/b11-10+
InChIKeyQGCQKEKGLJIOJE-ZHACJKMWSA-N
XLogP3.36
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide with MolForge

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Related Compounds

3-[2-(difluoromethoxy)phenyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide
CID 55491860
(E)-N-(4-methylpentyl)-3-quinoxalin-2-ylprop-2-enamide
CID 33075877
1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea
CID 56810307
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide
CID 134013581
2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 55391316
(E)-N-propyl-3-quinoxalin-2-ylprop-2-enamide
CID 29292325
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999
5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685121
2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600843
3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810172
3-amino-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylpropanamide
CID 119950139
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 55391205

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide (CID 134013589) is (E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide is CSc1nnc(CCCNC(=O)/C=C/c2cnc3ccccc3n2)n1CC(C)C.
What is the InChIKey of (E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide?
The InChIKey is QGCQKEKGLJIOJE-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-15(2)14-27-19(25-26-21(27)29-3)9-6-12-22-20(28)11-10-16-13-23-17-7-4-5-8-18(17)24-16/h4-5,7-8,10-11,13,15H,6,9,12,14H2,1-3H3,(H,22,28)/b11-10+.
What are the key properties of (E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide?
(E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide has a molecular weight of 410.55 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide is sourced from PubChem (CID 134013589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).