1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide

C22H30N4OS — CID 46392303

IUPAC1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide
SMILESCCCCCNC(=O)C1CCCN(c2nccnc2Sc2ccc(C)cc2)C1
InChIInChI=1S/C22H30N4OS/c1-3-4-5-12-24-21(27)18-7-6-15-26(16-18)20-22(25-14-13-23-20)28-19-10-8-17(2)9-11-19/h8-11,13-14,18H,3-7,12,15-16H2,1-2H3,(H,24,27)
InChIKeyPUAHTNSUJPXTGH-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.46
Rot. Bonds8

About 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide

1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide (PubChem CID 46392303) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide
PubChem CID46392303
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide
SMILESCCCCCNC(=O)C1CCCN(c2nccnc2Sc2ccc(C)cc2)C1
InChIInChI=1S/C22H30N4OS/c1-3-4-5-12-24-21(27)18-7-6-15-26(16-18)20-22(25-14-13-23-20)28-19-10-8-17(2)9-11-19/h8-11,13-14,18H,3-7,12,15-16H2,1-2H3,(H,24,27)
InChIKeyPUAHTNSUJPXTGH-UHFFFAOYSA-N
XLogP4.46
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 92884265
N-(3-methoxypropyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392307
N-(3-methylbutyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834261
ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate
CID 50834361
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92884231
(3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 92897061
(3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884191
N-cyclopropyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392301
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 92884183
(3S)-N-[(4-methylphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 92884309
N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392276
(3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884205

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide?
The IUPAC name of 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide (CID 46392303) is 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide?
The canonical SMILES for 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide is CCCCCNC(=O)C1CCCN(c2nccnc2Sc2ccc(C)cc2)C1.
What is the InChIKey of 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide?
The InChIKey is PUAHTNSUJPXTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-3-4-5-12-24-21(27)18-7-6-15-26(16-18)20-22(25-14-13-23-20)28-19-10-8-17(2)9-11-19/h8-11,13-14,18H,3-7,12,15-16H2,1-2H3,(H,24,27).
What are the key properties of 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide?
1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide has a molecular weight of 398.58 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide is sourced from PubChem (CID 46392303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).