[2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate

C17H19N3O3S — CID 38483346

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)[C@H]2CCCCN2c2ncccn2)s1
InChIInChI=1S/C17H19N3O3S/c1-12-6-7-15(24-12)14(21)11-23-16(22)13-5-2-3-10-20(13)17-18-8-4-9-19-17/h4,6-9,13H,2-3,5,10-11H2,1H3/t13-/m1/s1
InChIKeyOJYWQBOXEFXRIP-CYBMUJFWSA-N
MW345.42 g/mol
LogP2.63
Rot. Bonds5

About [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate

[2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate (PubChem CID 38483346) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate
PubChem CID38483346
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)[C@H]2CCCCN2c2ncccn2)s1
InChIInChI=1S/C17H19N3O3S/c1-12-6-7-15(24-12)14(21)11-23-16(22)13-5-2-3-10-20(13)17-18-8-4-9-19-17/h4,6-9,13H,2-3,5,10-11H2,1H3/t13-/m1/s1
InChIKeyOJYWQBOXEFXRIP-CYBMUJFWSA-N
XLogP2.63
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 46601290
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601875
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 38485472
naphthalen-1-ylmethyl 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 46457559
[2-(3,5-difluoroanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601869
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601871
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601907
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601876
[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601840
[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601846
(2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 38485175
ethyl 1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate
CID 18721820

Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate (CID 38483346) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate is Cc1ccc(C(=O)COC(=O)[C@H]2CCCCN2c2ncccn2)s1.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate?
The InChIKey is OJYWQBOXEFXRIP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-12-6-7-15(24-12)14(21)11-23-16(22)13-5-2-3-10-20(13)17-18-8-4-9-19-17/h4,6-9,13H,2-3,5,10-11H2,1H3/t13-/m1/s1.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate is sourced from PubChem (CID 38483346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).