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

C25H28N4OS — CID 92884205

IUPAC(3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CCCN(c3nccnc3Sc3ccc(C)cc3)C2)cc1
InChIInChI=1S/C25H28N4OS/c1-3-19-8-10-21(11-9-19)28-24(30)20-5-4-16-29(17-20)23-25(27-15-14-26-23)31-22-12-6-18(2)7-13-22/h6-15,20H,3-5,16-17H2,1-2H3,(H,28,30)/t20-/m0/s1
InChIKeyXVRABJKBOSKAAI-FQEVSTJZSA-N
MW432.59 g/mol
LogP5.35
Rot. Bonds6

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

(3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide (PubChem CID 92884205) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is (3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
PubChem CID92884205
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name(3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CCCN(c3nccnc3Sc3ccc(C)cc3)C2)cc1
InChIInChI=1S/C25H28N4OS/c1-3-19-8-10-21(11-9-19)28-24(30)20-5-4-16-29(17-20)23-25(27-15-14-26-23)31-22-12-6-18(2)7-13-22/h6-15,20H,3-5,16-17H2,1-2H3,(H,28,30)/t20-/m0/s1
InChIKeyXVRABJKBOSKAAI-FQEVSTJZSA-N
XLogP5.35
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834334
(3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884187
(3R)-N-(4-ethylphenyl)-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide
CID 95050382
N-cyclopropyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392301
(3R)-N-(2,5-dimethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884222
(3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 92897061
1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide
CID 46392303
(3S)-N-[(4-methylphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 92884309
(3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884191
N-(4-fluoro-2-methylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834360
N-(3-methylbutyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834261
(3S)-N-(4-fluorophenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 92884301

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide (CID 92884205) is (3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide is CCc1ccc(NC(=O)[C@H]2CCCN(c3nccnc3Sc3ccc(C)cc3)C2)cc1.
What is the InChIKey of (3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The InChIKey is XVRABJKBOSKAAI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-3-19-8-10-21(11-9-19)28-24(30)20-5-4-16-29(17-20)23-25(27-15-14-26-23)31-22-12-6-18(2)7-13-22/h6-15,20H,3-5,16-17H2,1-2H3,(H,28,30)/t20-/m0/s1.
What are the key properties of (3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
(3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92884205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).