2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide

C16H12F3N3O2S — CID 39058915

IUPAC2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1nc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C16H12F3N3O2S/c1-10(23)21-15-22-13(9-25-15)14(24)20-7-3-5-11-4-2-6-12(8-11)16(17,18)19/h2,4,6,8-9H,7H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyRYWFQHXEZUEHLO-UHFFFAOYSA-N
MW367.35 g/mol
LogP2.90
Rot. Bonds3

About 2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide

2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide (PubChem CID 39058915) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is 2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
PubChem CID39058915
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC Name2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1nc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C16H12F3N3O2S/c1-10(23)21-15-22-13(9-25-15)14(24)20-7-3-5-11-4-2-6-12(8-11)16(17,18)19/h2,4,6,8-9H,7H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyRYWFQHXEZUEHLO-UHFFFAOYSA-N
XLogP2.90
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
CID 18208187
5-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550637
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 31871936
N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 18266632
5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 24676795
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide
CID 97058404
2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825077
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585
1-(2-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553780
1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553779

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide (CID 39058915) is 2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide is CC(=O)Nc1nc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cs1.
What is the InChIKey of 2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide?
The InChIKey is RYWFQHXEZUEHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c1-10(23)21-15-22-13(9-25-15)14(24)20-7-3-5-11-4-2-6-12(8-11)16(17,18)19/h2,4,6,8-9H,7H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of 2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide?
2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide has a molecular weight of 367.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 39058915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).