2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide

C14H12N2OS — CID 163387836

IUPAC2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESC#Cc1nc(C(=O)NCCc2ccccc2)cs1
InChIInChI=1S/C14H12N2OS/c1-2-13-16-12(10-18-13)14(17)15-9-8-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2,(H,15,17)
InChIKeyJSKNKYKEQIZLHQ-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.10
Rot. Bonds4

About 2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide

2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 163387836) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
PubChem CID163387836
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESC#Cc1nc(C(=O)NCCc2ccccc2)cs1
InChIInChI=1S/C14H12N2OS/c1-2-13-16-12(10-18-13)14(17)15-9-8-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2,(H,15,17)
InChIKeyJSKNKYKEQIZLHQ-UHFFFAOYSA-N
XLogP2.10
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 169223162
2-(2-aminoethyl)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616033
2-[(2-phenylacetyl)amino]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 84555769
2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 167101829
2-[(2,6-dichlorophenyl)methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 59768274
2-(4-methylanilino)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3978833
2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 167101693
2-(3-methylanilino)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4030631
2-phenyl-N-(2-pyridin-3-ylethyl)-1,3-thiazole-4-carboxamide
CID 46546339
6-methoxy-N-(2-phenylethyl)pyridine-2-carboxamide
CID 84581484
2-(aminomethyl)-N-(5-phenylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119772378
3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
CID 63793372

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide (CID 163387836) is 2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is C#Cc1nc(C(=O)NCCc2ccccc2)cs1.
What is the InChIKey of 2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JSKNKYKEQIZLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-2-13-16-12(10-18-13)14(17)15-9-8-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2,(H,15,17).
What are the key properties of 2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 256.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163387836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).