N-(2-amino-1-cyano-2-oxoethyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide

C13H9FN4O2S — CID 75455599

IUPACN-(2-amino-1-cyano-2-oxoethyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESN#CC(NC(=O)c1csc(-c2ccc(F)cc2)n1)C(N)=O
InChIInChI=1S/C13H9FN4O2S/c14-8-3-1-7(2-4-8)13-18-10(6-21-13)12(20)17-9(5-15)11(16)19/h1-4,6,9H,(H2,16,19)(H,17,20)
InChIKeyCYDAFXISZREGHH-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.06
Rot. Bonds4

About N-(2-amino-1-cyano-2-oxoethyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide

N-(2-amino-1-cyano-2-oxoethyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 75455599) has the molecular formula C13H9FN4O2S and a molecular weight of 304.31 g/mol. Its IUPAC name is N-(2-amino-1-cyano-2-oxoethyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyano-2-oxoethyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID75455599
Molecular FormulaC13H9FN4O2S
Molecular Weight304.31 g/mol
Exact Mass304.04
IUPAC NameN-(2-amino-1-cyano-2-oxoethyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESN#CC(NC(=O)c1csc(-c2ccc(F)cc2)n1)C(N)=O
InChIInChI=1S/C13H9FN4O2S/c14-8-3-1-7(2-4-8)13-18-10(6-21-13)12(20)17-9(5-15)11(16)19/h1-4,6,9H,(H2,16,19)(H,17,20)
InChIKeyCYDAFXISZREGHH-UHFFFAOYSA-N
XLogP1.06
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 18097614
N-(2-amino-2-oxo-1-phenylethyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 78835538
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824550
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 64542603
N-[cyano-(2,4-difluorophenyl)methyl]-2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 56585491
2-(4-fluorophenyl)-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide
CID 78854756
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 18229378
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-(4-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide
CID 94798658
2-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 9043781
2-(4-methoxyphenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 17392431
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 9046504

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyano-2-oxoethyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-amino-1-cyano-2-oxoethyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 75455599) is N-(2-amino-1-cyano-2-oxoethyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyano-2-oxoethyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-amino-1-cyano-2-oxoethyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is N#CC(NC(=O)c1csc(-c2ccc(F)cc2)n1)C(N)=O.
What is the InChIKey of N-(2-amino-1-cyano-2-oxoethyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CYDAFXISZREGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O2S/c14-8-3-1-7(2-4-8)13-18-10(6-21-13)12(20)17-9(5-15)11(16)19/h1-4,6,9H,(H2,16,19)(H,17,20).
What are the key properties of N-(2-amino-1-cyano-2-oxoethyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
N-(2-amino-1-cyano-2-oxoethyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 304.31 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyano-2-oxoethyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 75455599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).