(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

C23H25N5OS — CID 92884183

IUPAC(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
SMILESCc1ccc(Sc2nccnc2N2CCC[C@H](C(=O)NCc3ccccn3)C2)cc1
InChIInChI=1S/C23H25N5OS/c1-17-7-9-20(10-8-17)30-23-21(25-12-13-26-23)28-14-4-5-18(16-28)22(29)27-15-19-6-2-3-11-24-19/h2-3,6-13,18H,4-5,14-16H2,1H3,(H,27,29)/t18-/m0/s1
InChIKeyIWGLKSFKGHBQRB-SFHVURJKSA-N
MW419.55 g/mol
LogP3.86
Rot. Bonds6

About (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 92884183) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
PubChem CID92884183
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
SMILESCc1ccc(Sc2nccnc2N2CCC[C@H](C(=O)NCc3ccccn3)C2)cc1
InChIInChI=1S/C23H25N5OS/c1-17-7-9-20(10-8-17)30-23-21(25-12-13-26-23)28-14-4-5-18(16-28)22(29)27-15-19-6-2-3-11-24-19/h2-3,6-13,18H,4-5,14-16H2,1H3,(H,27,29)/t18-/m0/s1
InChIKeyIWGLKSFKGHBQRB-SFHVURJKSA-N
XLogP3.86
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884191
(3S)-N-[(4-methylphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 92884309
(3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 92897061
N-cyclopropyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392301
N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392276
N-(3-methylbutyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834261
1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide
CID 46392303
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897095
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 92884265
ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate
CID 50834361
N-(3-methoxypropyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392307
N-[(2-fluorophenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 46392375

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (CID 92884183) is (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is Cc1ccc(Sc2nccnc2N2CCC[C@H](C(=O)NCc3ccccn3)C2)cc1.
What is the InChIKey of (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is IWGLKSFKGHBQRB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-17-7-9-20(10-8-17)30-23-21(25-12-13-26-23)28-14-4-5-18(16-28)22(29)27-15-19-6-2-3-11-24-19/h2-3,6-13,18H,4-5,14-16H2,1H3,(H,27,29)/t18-/m0/s1.
What are the key properties of (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 92884183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).