N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-pyridin-2-ylethyl)triazol-4-yl]benzamide

C26H22N6OS — CID 149375589

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-pyridin-2-ylethyl)triazol-4-yl]benzamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(CCc3ccccn3)nn2)cc1
InChIInChI=1S/C26H22N6OS/c27-22-11-10-20(25-5-3-15-34-25)16-23(22)29-26(33)19-8-6-18(7-9-19)24-17-32(31-30-24)14-12-21-4-1-2-13-28-21/h1-11,13,15-17H,12,14,27H2,(H,29,33)
InChIKeyYKRBAGNCPWIGQG-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.15
Rot. Bonds7

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-pyridin-2-ylethyl)triazol-4-yl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-pyridin-2-ylethyl)triazol-4-yl]benzamide (PubChem CID 149375589) has the molecular formula C26H22N6OS and a molecular weight of 466.57 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-pyridin-2-ylethyl)triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-pyridin-2-ylethyl)triazol-4-yl]benzamide
PubChem CID149375589
Molecular FormulaC26H22N6OS
Molecular Weight466.57 g/mol
Exact Mass466.16
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-pyridin-2-ylethyl)triazol-4-yl]benzamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(CCc3ccccn3)nn2)cc1
InChIInChI=1S/C26H22N6OS/c27-22-11-10-20(25-5-3-15-34-25)16-23(22)29-26(33)19-8-6-18(7-9-19)24-17-32(31-30-24)14-12-21-4-1-2-13-28-21/h1-11,13,15-17H,12,14,27H2,(H,29,33)
InChIKeyYKRBAGNCPWIGQG-UHFFFAOYSA-N
XLogP5.15
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Aminophenyl)-4-(1-(2-(3-thienyl)ethyl)-1H-1,2,3-triazol-4-yl)benzamide
CID 71721946
1-phenyl-N-(pyridin-3-yl)-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
CID 2999058
N-[2-amino-5-(thiophen-2-yl)phenyl]quinoxaline-6-carboxamide
CID 11393847
N-(2-amino-5-(thiophen-2-yl)phenyl)nicotinamide
CID 44454416
ML300-based SC inhibitor 14
CID 156027215
1-phenyl-N-(pyridin-4-yl)-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
CID 5161671
N-hydroxy-5-(1-(2-oxo-2-(quinolin-8-ylamino)ethyl)-1H-pyrazol-3-yl)thiophene-2-carboxamide
CID 9977875
N-(2-amino-5-thiophen-3-ylphenyl)pyridine-3-carboxamide
CID 44454417
N-(2-aminophenyl)-5-{1-[2-(3-nitrophenyl)ethyl]-1H-1,2,3-triazol-4-yl}thiophene-2-carboxamide
CID 71721558
US9586948, Example 22
CID 117872182
Hdac1/2-IN-3
CID 130319550
N-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethyl-methylamino]quinoline-3-carboxamide
CID 153555172

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-pyridin-2-ylethyl)triazol-4-yl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-pyridin-2-ylethyl)triazol-4-yl]benzamide (CID 149375589) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-pyridin-2-ylethyl)triazol-4-yl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-pyridin-2-ylethyl)triazol-4-yl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-pyridin-2-ylethyl)triazol-4-yl]benzamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(CCc3ccccn3)nn2)cc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-pyridin-2-ylethyl)triazol-4-yl]benzamide?
The InChIKey is YKRBAGNCPWIGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6OS/c27-22-11-10-20(25-5-3-15-34-25)16-23(22)29-26(33)19-8-6-18(7-9-19)24-17-32(31-30-24)14-12-21-4-1-2-13-28-21/h1-11,13,15-17H,12,14,27H2,(H,29,33).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-pyridin-2-ylethyl)triazol-4-yl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-pyridin-2-ylethyl)triazol-4-yl]benzamide has a molecular weight of 466.57 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-pyridin-2-ylethyl)triazol-4-yl]benzamide is sourced from PubChem (CID 149375589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).