N-but-2-ynyl-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide

C16H14F3N3OS — CID 58236160

IUPACN-but-2-ynyl-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
SMILESCC#CCN(CC(F)(F)F)C(=O)c1sc(-c2cccnc2)nc1C
InChIInChI=1S/C16H14F3N3OS/c1-3-4-8-22(10-16(17,18)19)15(23)13-11(2)21-14(24-13)12-6-5-7-20-9-12/h5-7,9H,8,10H2,1-2H3
InChIKeyIRQUKCULYDTKOI-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.54
Rot. Bonds4

About N-but-2-ynyl-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide

N-but-2-ynyl-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide (PubChem CID 58236160) has the molecular formula C16H14F3N3OS and a molecular weight of 353.37 g/mol. Its IUPAC name is N-but-2-ynyl-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-but-2-ynyl-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
PubChem CID58236160
Molecular FormulaC16H14F3N3OS
Molecular Weight353.37 g/mol
Exact Mass353.08
IUPAC NameN-but-2-ynyl-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
SMILESCC#CCN(CC(F)(F)F)C(=O)c1sc(-c2cccnc2)nc1C
InChIInChI=1S/C16H14F3N3OS/c1-3-4-8-22(10-16(17,18)19)15(23)13-11(2)21-14(24-13)12-6-5-7-20-9-12/h5-7,9H,8,10H2,1-2H3
InChIKeyIRQUKCULYDTKOI-UHFFFAOYSA-N
XLogP3.54
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-but-2-ynyl-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-but-2-ynyl-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide (CID 58236160) is N-but-2-ynyl-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-but-2-ynyl-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-but-2-ynyl-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide is CC#CCN(CC(F)(F)F)C(=O)c1sc(-c2cccnc2)nc1C.
What is the InChIKey of N-but-2-ynyl-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is IRQUKCULYDTKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3OS/c1-3-4-8-22(10-16(17,18)19)15(23)13-11(2)21-14(24-13)12-6-5-7-20-9-12/h5-7,9H,8,10H2,1-2H3.
What are the key properties of N-but-2-ynyl-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
N-but-2-ynyl-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 353.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58236160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).