4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid

C14H16N2O2S — CID 112641371

IUPAC4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid
SMILESO=C(O)CCCN(Cc1cncs1)c1ccccc1
InChIInChI=1S/C14H16N2O2S/c17-14(18)7-4-8-16(10-13-9-15-11-19-13)12-5-2-1-3-6-12/h1-3,5-6,9,11H,4,7-8,10H2,(H,17,18)
InChIKeyIWJJSCDHRJULTJ-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.01
Rot. Bonds7

About 4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid

4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid (PubChem CID 112641371) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid
PubChem CID112641371
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid
SMILESO=C(O)CCCN(Cc1cncs1)c1ccccc1
InChIInChI=1S/C14H16N2O2S/c17-14(18)7-4-8-16(10-13-9-15-11-19-13)12-5-2-1-3-6-12/h1-3,5-6,9,11H,4,7-8,10H2,(H,17,18)
InChIKeyIWJJSCDHRJULTJ-UHFFFAOYSA-N
XLogP3.01
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid
CID 65478869
4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid
CID 60838258
4-(N-ethylanilino)butanoic acid
CID 11390560
4-[N-(furan-3-ylmethyl)anilino]butanoic acid
CID 65057027
4-[N-[(4-methylphenyl)methyl]anilino]butanoic acid
CID 60839271
4-[N-(2-aminoethyl)anilino]butanoic acid
CID 63654603
4-[N-(2-pyridin-4-ylethyl)anilino]butanoic acid
CID 60892078
4-[N-(2-pyridin-3-ylethyl)anilino]butanoic acid
CID 63262572
3-(1,3-thiazol-5-yl)propanoic acid
CID 45121677
3-[N-(1,2-oxazol-4-ylmethyl)anilino]propanoic acid
CID 60873648
1-phenyl-3-(1,3-thiazol-5-yl)propan-1-one
CID 112641235
3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid
CID 65059465

Frequently Asked Questions

What is the IUPAC name of 4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid?
The IUPAC name of 4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid (CID 112641371) is 4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid.
What is the SMILES notation for 4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid?
The canonical SMILES for 4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid is O=C(O)CCCN(Cc1cncs1)c1ccccc1.
What is the InChIKey of 4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid?
The InChIKey is IWJJSCDHRJULTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-14(18)7-4-8-16(10-13-9-15-11-19-13)12-5-2-1-3-6-12/h1-3,5-6,9,11H,4,7-8,10H2,(H,17,18).
What are the key properties of 4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid?
4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid has a molecular weight of 276.36 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid is sourced from PubChem (CID 112641371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).