2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide

C17H21FN2O2S — CID 110021501

IUPAC2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(CCO)CNC(=O)c1csc(Cc2cccc(F)c2)n1
InChIInChI=1S/C17H21FN2O2S/c1-17(2,6-7-21)11-19-16(22)14-10-23-15(20-14)9-12-4-3-5-13(18)8-12/h3-5,8,10,21H,6-7,9,11H2,1-2H3,(H,19,22)
InChIKeyFQLINOQGEYCEEN-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.01
Rot. Bonds7

About 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide

2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 110021501) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide
PubChem CID110021501
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Name2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(CCO)CNC(=O)c1csc(Cc2cccc(F)c2)n1
InChIInChI=1S/C17H21FN2O2S/c1-17(2,6-7-21)11-19-16(22)14-10-23-15(20-14)9-12-4-3-5-13(18)8-12/h3-5,8,10,21H,6-7,9,11H2,1-2H3,(H,19,22)
InChIKeyFQLINOQGEYCEEN-UHFFFAOYSA-N
XLogP3.01
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluorophenyl)methyl]-N-(5-hydroxypentan-2-yl)-1,3-thiazole-4-carboxamide
CID 110021509
2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 110021543
7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid
CID 120524058
2-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 99819984
2-[(3-fluorophenyl)methyl]-N-(3-hydroxy-4-methoxybutyl)-1,3-thiazole-4-carboxamide
CID 110021786
2-[(3-fluorophenyl)methyl]-N-(1,3,3-trimethylcyclohexyl)-1,3-thiazole-4-carboxamide
CID 166343545
2-[(3-fluorophenyl)methyl]-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide
CID 110021989
4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542701
2-(3-fluorophenyl)-N-(5-hydroxy-2,2-dimethylpentyl)acetamide
CID 103899330
2-benzyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 38018562
2-benzyl-N-(2,4-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 38764761
N-(4-hydroxy-2,2-dimethylpentyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 111479812

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide (CID 110021501) is 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide is CC(C)(CCO)CNC(=O)c1csc(Cc2cccc(F)c2)n1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide?
The InChIKey is FQLINOQGEYCEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-17(2,6-7-21)11-19-16(22)14-10-23-15(20-14)9-12-4-3-5-13(18)8-12/h3-5,8,10,21H,6-7,9,11H2,1-2H3,(H,19,22).
What are the key properties of 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide?
2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 336.43 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 110021501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).