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

C16H14FN3O3S — CID 25262643

IUPAC5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methyl-5-oxopentanoic acid
SMILESCC(CCC(=O)O)C(=O)Nc1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C16H14FN3O3S/c1-9(2-7-13(21)22)15(23)20-16-19-14(12(8-18)24-16)10-3-5-11(17)6-4-10/h3-6,9H,2,7H2,1H3,(H,21,22)(H,19,20,23)
InChIKeyHYCUSJXRIIVCDQ-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.26
Rot. Bonds6

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

5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methyl-5-oxopentanoic acid (PubChem CID 25262643) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methyl-5-oxopentanoic acid
PubChem CID25262643
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methyl-5-oxopentanoic acid
SMILESCC(CCC(=O)O)C(=O)Nc1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C16H14FN3O3S/c1-9(2-7-13(21)22)15(23)20-16-19-14(12(8-18)24-16)10-3-5-11(17)6-4-10/h3-6,9H,2,7H2,1H3,(H,21,22)(H,19,20,23)
InChIKeyHYCUSJXRIIVCDQ-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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Frequently Asked Questions

What is the IUPAC name of 5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methyl-5-oxopentanoic acid (CID 25262643) is 5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methyl-5-oxopentanoic acid is CC(CCC(=O)O)C(=O)Nc1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methyl-5-oxopentanoic acid?
The InChIKey is HYCUSJXRIIVCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c1-9(2-7-13(21)22)15(23)20-16-19-14(12(8-18)24-16)10-3-5-11(17)6-4-10/h3-6,9H,2,7H2,1H3,(H,21,22)(H,19,20,23).
What are the key properties of 5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methyl-5-oxopentanoic acid?
5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-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-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methyl-5-oxopentanoic acid is sourced from PubChem (CID 25262643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).