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

C16H19FN2O2S — CID 110021543

IUPAC2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(CO)C(C)NC(=O)c1csc(Cc2cccc(F)c2)n1
InChIInChI=1S/C16H19FN2O2S/c1-10(8-20)11(2)18-16(21)14-9-22-15(19-14)7-12-4-3-5-13(17)6-12/h3-6,9-11,20H,7-8H2,1-2H3,(H,18,21)
InChIKeyGCUWXDPDCFZQTF-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.62
Rot. Bonds6

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

2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 110021543) has the molecular formula C16H19FN2O2S and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID110021543
Molecular FormulaC16H19FN2O2S
Molecular Weight322.40 g/mol
Exact Mass322.12
IUPAC Name2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(CO)C(C)NC(=O)c1csc(Cc2cccc(F)c2)n1
InChIInChI=1S/C16H19FN2O2S/c1-10(8-20)11(2)18-16(21)14-9-22-15(19-14)7-12-4-3-5-13(17)6-12/h3-6,9-11,20H,7-8H2,1-2H3,(H,18,21)
InChIKeyGCUWXDPDCFZQTF-UHFFFAOYSA-N
XLogP2.62
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide (CID 110021543) is 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide is CC(CO)C(C)NC(=O)c1csc(Cc2cccc(F)c2)n1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is GCUWXDPDCFZQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2S/c1-10(8-20)11(2)18-16(21)14-9-22-15(19-14)7-12-4-3-5-13(17)6-12/h3-6,9-11,20H,7-8H2,1-2H3,(H,18,21).
What are the key properties of 2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?
2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 322.40 g/mol, XLogP of 2.62, 6 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-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 110021543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).