(3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid

C17H17FN2O3S — CID 29136132

IUPAC(3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Cc2csc(-c3ccccc3F)n2)C1
InChIInChI=1S/C17H17FN2O3S/c18-14-6-2-1-5-13(14)16-19-12(10-24-16)8-15(21)20-7-3-4-11(9-20)17(22)23/h1-2,5-6,10-11H,3-4,7-9H2,(H,22,23)/t11-/m0/s1
InChIKeyNWOSOPHZFIYSOG-NSHDSACASA-N
MW348.40 g/mol
LogP2.81
Rot. Bonds4

About (3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 29136132) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is (3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
PubChem CID29136132
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name(3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Cc2csc(-c3ccccc3F)n2)C1
InChIInChI=1S/C17H17FN2O3S/c18-14-6-2-1-5-13(14)16-19-12(10-24-16)8-15(21)20-7-3-4-11(9-20)17(22)23/h1-2,5-6,10-11H,3-4,7-9H2,(H,22,23)/t11-/m0/s1
InChIKeyNWOSOPHZFIYSOG-NSHDSACASA-N
XLogP2.81
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 42652441
(3S)-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 29136377
1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119136733
(3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 39334602
(3S)-1-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxamide
CID 94176937
2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 51499509
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124575158
(3S)-1-[2-(2,3-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81126045
(3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 119174265
1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119353808
(2R)-4-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 124704017
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119411051

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid (CID 29136132) is (3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)Cc2csc(-c3ccccc3F)n2)C1.
What is the InChIKey of (3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is NWOSOPHZFIYSOG-NSHDSACASA-N. The full InChI is InChI=1S/C17H17FN2O3S/c18-14-6-2-1-5-13(14)16-19-12(10-24-16)8-15(21)20-7-3-4-11(9-20)17(22)23/h1-2,5-6,10-11H,3-4,7-9H2,(H,22,23)/t11-/m0/s1.
What are the key properties of (3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 29136132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).