3-[6-amino-5-cyano-4-(1,3-thiazol-4-yl)-2-pyridinyl]butanoic acid

C13H12N4O2S — CID 170504435

IUPAC3-[6-amino-5-cyano-4-(1,3-thiazol-4-yl)-2-pyridinyl]butanoic acid
SMILESCC(CC(=O)O)c1cc(-c2cscn2)c(C#N)c(N)n1
InChIInChI=1S/C13H12N4O2S/c1-7(2-12(18)19)10-3-8(11-5-20-6-16-11)9(4-14)13(15)17-10/h3,5-7H,2H2,1H3,(H2,15,17)(H,18,19)
InChIKeyHBTOZIZAZDIUKD-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.24
Rot. Bonds4

About 3-[6-amino-5-cyano-4-(1,3-thiazol-4-yl)-2-pyridinyl]butanoic acid

3-[6-amino-5-cyano-4-(1,3-thiazol-4-yl)-2-pyridinyl]butanoic acid (PubChem CID 170504435) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[6-amino-5-cyano-4-(1,3-thiazol-4-yl)-2-pyridinyl]butanoic acid.

Molecular Properties

Compound Name3-[6-amino-5-cyano-4-(1,3-thiazol-4-yl)-2-pyridinyl]butanoic acid
PubChem CID170504435
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name3-[6-amino-5-cyano-4-(1,3-thiazol-4-yl)-2-pyridinyl]butanoic acid
SMILESCC(CC(=O)O)c1cc(-c2cscn2)c(C#N)c(N)n1
InChIInChI=1S/C13H12N4O2S/c1-7(2-12(18)19)10-3-8(11-5-20-6-16-11)9(4-14)13(15)17-10/h3,5-7H,2H2,1H3,(H2,15,17)(H,18,19)
InChIKeyHBTOZIZAZDIUKD-UHFFFAOYSA-N
XLogP2.24
TPSA112.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-cyano-4-(1,3-thiazol-4-yl)-2-pyridinyl]butanoic acid?
The IUPAC name of 3-[6-amino-5-cyano-4-(1,3-thiazol-4-yl)-2-pyridinyl]butanoic acid (CID 170504435) is 3-[6-amino-5-cyano-4-(1,3-thiazol-4-yl)-2-pyridinyl]butanoic acid.
What is the SMILES notation for 3-[6-amino-5-cyano-4-(1,3-thiazol-4-yl)-2-pyridinyl]butanoic acid?
The canonical SMILES for 3-[6-amino-5-cyano-4-(1,3-thiazol-4-yl)-2-pyridinyl]butanoic acid is CC(CC(=O)O)c1cc(-c2cscn2)c(C#N)c(N)n1.
What is the InChIKey of 3-[6-amino-5-cyano-4-(1,3-thiazol-4-yl)-2-pyridinyl]butanoic acid?
The InChIKey is HBTOZIZAZDIUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-7(2-12(18)19)10-3-8(11-5-20-6-16-11)9(4-14)13(15)17-10/h3,5-7H,2H2,1H3,(H2,15,17)(H,18,19).
What are the key properties of 3-[6-amino-5-cyano-4-(1,3-thiazol-4-yl)-2-pyridinyl]butanoic acid?
3-[6-amino-5-cyano-4-(1,3-thiazol-4-yl)-2-pyridinyl]butanoic acid has a molecular weight of 288.33 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-cyano-4-(1,3-thiazol-4-yl)-2-pyridinyl]butanoic acid is sourced from PubChem (CID 170504435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).