(2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid

C18H20N2O3S — CID 99639883

IUPAC(2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
SMILESCc1nc(Cc2ccccc2)sc1C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C18H20N2O3S/c1-12-16(17(21)20-10-6-5-9-14(20)18(22)23)24-15(19-12)11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyGXJBPZPLMWAGPF-AWEZNQCLSA-N
MW344.44 g/mol
LogP3.12
Rot. Bonds4

About (2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid

(2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid (PubChem CID 99639883) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
PubChem CID99639883
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
SMILESCc1nc(Cc2ccccc2)sc1C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C18H20N2O3S/c1-12-16(17(21)20-10-6-5-9-14(20)18(22)23)24-15(19-12)11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyGXJBPZPLMWAGPF-AWEZNQCLSA-N
XLogP3.12
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 124695438
1-(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 119137755
(3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 124695692
[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 110141282
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-[2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]methanone
CID 132767514
1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 43092215
(2S)-1-(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119366168
(2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 125148041
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559983
1-[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356399
(2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370974
1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355909

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid (CID 99639883) is (2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid is Cc1nc(Cc2ccccc2)sc1C(=O)N1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is GXJBPZPLMWAGPF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12-16(17(21)20-10-6-5-9-14(20)18(22)23)24-15(19-12)11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid?
(2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 344.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 99639883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).