5-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid

C16H14FN3O3S — CID 25262202

IUPAC5-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1nc(-c2cccc(F)c2)c(C#N)s1
InChIInChI=1S/C16H14FN3O3S/c1-9(6-14(22)23)5-13(21)19-16-20-15(12(8-18)24-16)10-3-2-4-11(17)7-10/h2-4,7,9H,5-6H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyFZCJYEGORDITES-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.26
Rot. Bonds6

About 5-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid

5-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid (PubChem CID 25262202) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 5-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid
PubChem CID25262202
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name5-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1nc(-c2cccc(F)c2)c(C#N)s1
InChIInChI=1S/C16H14FN3O3S/c1-9(6-14(22)23)5-13(21)19-16-20-15(12(8-18)24-16)10-3-2-4-11(17)7-10/h2-4,7,9H,5-6H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyFZCJYEGORDITES-UHFFFAOYSA-N
XLogP3.26
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 87574194
4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 25262487
(3S)-5-[[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27519165
5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid
CID 25261415
5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methyl-5-oxopentanoic acid
CID 25262643
3-methyl-5-oxo-5-[(5-phenyl-1,3-thiazol-2-yl)amino]pentanoic acid
CID 155962659
[3-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl] formate
CID 87301363
4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid
CID 25261585
2-amino-4-(3-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 83535265
5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
CID 55156366
4-(3-fluorophenyl)-2-[(2-methoxyacetyl)amino]-1,3-thiazole-5-carboxylic acid
CID 94970415
N-(5-cyano-4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 87301470

Frequently Asked Questions

What is the IUPAC name of 5-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid (CID 25262202) is 5-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)Nc1nc(-c2cccc(F)c2)c(C#N)s1.
What is the InChIKey of 5-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The InChIKey is FZCJYEGORDITES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c1-9(6-14(22)23)5-13(21)19-16-20-15(12(8-18)24-16)10-3-2-4-11(17)7-10/h2-4,7,9H,5-6H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 5-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid?
5-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid has a molecular weight of 347.37 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 25262202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).