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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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).