(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid

C17H17FN2O3S — CID 99639921

IUPAC(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)c1csc(Cc2ccccc2F)n1
InChIInChI=1S/C17H17FN2O3S/c18-12-6-2-1-5-11(12)9-15-19-13(10-24-15)16(21)20-8-4-3-7-14(20)17(22)23/h1-2,5-6,10,14H,3-4,7-9H2,(H,22,23)/t14-/m0/s1
InChIKeyRVQQRNVRHMTQDR-AWEZNQCLSA-N
MW348.40 g/mol
LogP2.95
Rot. Bonds4

About (2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid

(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid (PubChem CID 99639921) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
PubChem CID99639921
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)c1csc(Cc2ccccc2F)n1
InChIInChI=1S/C17H17FN2O3S/c18-12-6-2-1-5-11(12)9-15-19-13(10-24-15)16(21)20-8-4-3-7-14(20)17(22)23/h1-2,5-6,10,14H,3-4,7-9H2,(H,22,23)/t14-/m0/s1
InChIKeyRVQQRNVRHMTQDR-AWEZNQCLSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166749
1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 167911729
(2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371189
[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119648906
(2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 66381598
(2R)-1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370414
[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone
CID 136545307
(2,3-dimethylpiperazin-1-yl)-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 120572291
3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124702022
(2R)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371872
(2S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365625
2-fluoro-N-[1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]benzamide
CID 86967605

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid (CID 99639921) is (2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)c1csc(Cc2ccccc2F)n1.
What is the InChIKey of (2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid?
The InChIKey is RVQQRNVRHMTQDR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c18-12-6-2-1-5-11(12)9-15-19-13(10-24-15)16(21)20-8-4-3-7-14(20)17(22)23/h1-2,5-6,10,14H,3-4,7-9H2,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid?
(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 99639921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).