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

C17H18N2O4S — CID 119112072

IUPAC(3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)O)C3)cs2)cc1
InChIInChI=1S/C17H18N2O4S/c1-23-13-6-4-11(5-7-13)15-18-14(10-24-15)16(20)19-8-2-3-12(9-19)17(21)22/h4-7,10,12H,2-3,8-9H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyJPEKPHWZHHCINR-LBPRGKRZSA-N
MW346.41 g/mol
LogP2.76
Rot. Bonds4

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

(3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119112072) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID119112072
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)O)C3)cs2)cc1
InChIInChI=1S/C17H18N2O4S/c1-23-13-6-4-11(5-7-13)15-18-14(10-24-15)16(20)19-8-2-3-12(9-19)17(21)22/h4-7,10,12H,2-3,8-9H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyJPEKPHWZHHCINR-LBPRGKRZSA-N
XLogP2.76
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167150
(3-hydroxypiperidin-1-yl)-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 110882016
1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167775
1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167916
(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119174310
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 26643733
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-4-yl)methanone
CID 86992454
(3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 99623059
[2-(4-methylphenyl)-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
CID 17474442
1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354490
(3R)-N-cyclopropyl-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxamide
CID 94352886
(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 99638878

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid (CID 119112072) is (3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid is COc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)O)C3)cs2)cc1.
What is the InChIKey of (3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is JPEKPHWZHHCINR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-23-13-6-4-11(5-7-13)15-18-14(10-24-15)16(20)19-8-2-3-12(9-19)17(21)22/h4-7,10,12H,2-3,8-9H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119112072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).