ethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate

C21H26N2O3S — CID 52853298

IUPACethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)c1sc(-c2ccc(C)cc2C)nc1C
InChIInChI=1S/C21H26N2O3S/c1-5-26-21(25)17-8-6-7-11-23(17)20(24)18-15(4)22-19(27-18)16-10-9-13(2)12-14(16)3/h9-10,12,17H,5-8,11H2,1-4H3/t17-/m0/s1
InChIKeyLPSYMNLALWJKMN-KRWDZBQOSA-N
MW386.52 g/mol
LogP4.29
Rot. Bonds4

About ethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate

ethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate (PubChem CID 52853298) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is ethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate
PubChem CID52853298
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Nameethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)c1sc(-c2ccc(C)cc2C)nc1C
InChIInChI=1S/C21H26N2O3S/c1-5-26-21(25)17-8-6-7-11-23(17)20(24)18-15(4)22-19(27-18)16-10-9-13(2)12-14(16)3/h9-10,12,17H,5-8,11H2,1-4H3/t17-/m0/s1
InChIKeyLPSYMNLALWJKMN-KRWDZBQOSA-N
XLogP4.29
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid
CID 99639718
1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide
CID 47085113
(3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
CID 125150261
1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-6-methylpiperidine-3-carboxamide
CID 71882911
[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540320
ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
CID 52812103
[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119540319
ethyl (2R)-1-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidine-2-carboxylate
CID 124627692
(2R)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxamide
CID 39338447
ethyl 1-(5-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 79035754
ethyl 1-(5-amino-2-methylbenzoyl)piperidine-2-carboxylate
CID 61290033
ethyl 1-(thieno[3,2-b]thiophene-5-carbonyl)piperidine-2-carboxylate
CID 78991939

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate (CID 52853298) is ethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1C(=O)c1sc(-c2ccc(C)cc2C)nc1C.
What is the InChIKey of ethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate?
The InChIKey is LPSYMNLALWJKMN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-5-26-21(25)17-8-6-7-11-23(17)20(24)18-15(4)22-19(27-18)16-10-9-13(2)12-14(16)3/h9-10,12,17H,5-8,11H2,1-4H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate?
ethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate is sourced from PubChem (CID 52853298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).