1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide

C22H28N4O2S — CID 95092282

IUPAC1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
SMILESCc1ccc(Sc2nccnc2N2CCC(C(=O)NC[C@H]3CCCO3)CC2)cc1
InChIInChI=1S/C22H28N4O2S/c1-16-4-6-19(7-5-16)29-22-20(23-10-11-24-22)26-12-8-17(9-13-26)21(27)25-15-18-3-2-14-28-18/h4-7,10-11,17-18H,2-3,8-9,12-15H2,1H3,(H,25,27)/t18-/m1/s1
InChIKeyGIQCXKKZEBKPHY-GOSISDBHSA-N
MW412.56 g/mol
LogP3.45
Rot. Bonds6

About 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide

1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide (PubChem CID 95092282) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
PubChem CID95092282
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
SMILESCc1ccc(Sc2nccnc2N2CCC(C(=O)NC[C@H]3CCCO3)CC2)cc1
InChIInChI=1S/C22H28N4O2S/c1-16-4-6-19(7-5-16)29-22-20(23-10-11-24-22)26-12-8-17(9-13-26)21(27)25-15-18-3-2-14-28-18/h4-7,10-11,17-18H,2-3,8-9,12-15H2,1H3,(H,25,27)/t18-/m1/s1
InChIKeyGIQCXKKZEBKPHY-GOSISDBHSA-N
XLogP3.45
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide
CID 53129880
(3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 92897061
1-[6-(4-methylanilino)pyrimidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 95101963
N-(3-fluorophenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide
CID 53129879
N-(3-methylbutyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834261
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 92884183
1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide
CID 46392303
N-[(5-methylfuran-2-yl)methyl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide
CID 53037374
1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 53062578
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92884231
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 92884265
N-(5-chloro-2,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide
CID 53129868

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide (CID 95092282) is 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide is Cc1ccc(Sc2nccnc2N2CCC(C(=O)NC[C@H]3CCCO3)CC2)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide?
The InChIKey is GIQCXKKZEBKPHY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-16-4-6-19(7-5-16)29-22-20(23-10-11-24-22)26-12-8-17(9-13-26)21(27)25-15-18-3-2-14-28-18/h4-7,10-11,17-18H,2-3,8-9,12-15H2,1H3,(H,25,27)/t18-/m1/s1.
What are the key properties of 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide?
1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 95092282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).