3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid

C18H19FN2O3S — CID 124700912

IUPAC3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)c2cnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C18H19FN2O3S/c19-14-6-2-1-5-13(14)17-20-10-15(25-17)18(24)21-9-3-4-12(11-21)7-8-16(22)23/h1-2,5-6,10,12H,3-4,7-9,11H2,(H,22,23)/t12-/m0/s1
InChIKeyUEHUQTZJIPJIIJ-LBPRGKRZSA-N
MW362.43 g/mol
LogP3.67
Rot. Bonds5

About 3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid (PubChem CID 124700912) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid
PubChem CID124700912
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)c2cnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C18H19FN2O3S/c19-14-6-2-1-5-13(14)17-20-10-15(25-17)18(24)21-9-3-4-12(11-21)7-8-16(22)23/h1-2,5-6,10,12H,3-4,7-9,11H2,(H,22,23)/t12-/m0/s1
InChIKeyUEHUQTZJIPJIIJ-LBPRGKRZSA-N
XLogP3.67
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid
CID 124700915
3-[(3R)-1-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]piperidin-3-yl]propanoic acid
CID 124701703
3-[(3R)-1-(2-phenylpyrimidine-5-carbonyl)piperidin-3-yl]propanoic acid
CID 124702008
(3-aminopiperidin-1-yl)-[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methanone;hydrochloride
CID 119377484
4-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]morpholine-2-carboxylic acid
CID 119239535
3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124702022
3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124688636
3-[1-(3-hydroxypyridine-4-carbonyl)piperidin-3-yl]propanoic acid
CID 81445617
[2-(aminomethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 119468293
[(3R)-3-(2-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone
CID 28766858
3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid
CID 124700764
3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 97161540

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid (CID 124700912) is 3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)c2cnc(-c3ccccc3F)s2)C1.
What is the InChIKey of 3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is UEHUQTZJIPJIIJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c19-14-6-2-1-5-13(14)17-20-10-15(25-17)18(24)21-9-3-4-12(11-21)7-8-16(22)23/h1-2,5-6,10,12H,3-4,7-9,11H2,(H,22,23)/t12-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 362.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124700912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).