(3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid

C17H18N2O4S — CID 99638936

IUPAC(3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2ccccc2OCc2cscn2)C1
InChIInChI=1S/C17H18N2O4S/c20-16(19-7-3-4-12(8-19)17(21)22)14-5-1-2-6-15(14)23-9-13-10-24-11-18-13/h1-2,5-6,10-12H,3-4,7-9H2,(H,21,22)/t12-/m0/s1
InChIKeySNEJMAPLVSTWJO-LBPRGKRZSA-N
MW346.41 g/mol
LogP2.66
Rot. Bonds5

About (3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid

(3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid (PubChem CID 99638936) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid
PubChem CID99638936
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2ccccc2OCc2cscn2)C1
InChIInChI=1S/C17H18N2O4S/c20-16(19-7-3-4-12(8-19)17(21)22)14-5-1-2-6-15(14)23-9-13-10-24-11-18-13/h1-2,5-6,10-12H,3-4,7-9H2,(H,21,22)/t12-/m0/s1
InChIKeySNEJMAPLVSTWJO-LBPRGKRZSA-N
XLogP2.66
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 166254770
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 125146059
1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid
CID 54794321
1-(2-phenoxybenzoyl)piperidine-3-carboxylic acid
CID 45429227
1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 63023722
1-(2-methylpiperidin-1-yl)-2-[4-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperazin-1-yl]ethanone
CID 78848467
(3S)-1-[2-[(4-fluorophenyl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124703449
1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 119354805
1-[2-[(4-chlorophenyl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 119354683
(3R)-1-(2-hydroxybenzoyl)piperidine-3-carboxylic acid
CID 30049767
1-(2-hydroxy-3-methoxybenzoyl)piperidine-3-carboxylic acid
CID 24705711
1-[3-[(2-carbamoylphenoxy)methyl]benzoyl]piperidine-3-carboxylic acid
CID 119167810

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid (CID 99638936) is (3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2ccccc2OCc2cscn2)C1.
What is the InChIKey of (3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is SNEJMAPLVSTWJO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2O4S/c20-16(19-7-3-4-12(8-19)17(21)22)14-5-1-2-6-15(14)23-9-13-10-24-11-18-13/h1-2,5-6,10-12H,3-4,7-9H2,(H,21,22)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 99638936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).