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

C22H30N4OS — CID 46392266

IUPACN-(3-methylbutyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide
SMILESCc1cccc(Sc2nccnc2N2CCC(C(=O)NCCC(C)C)CC2)c1
InChIInChI=1S/C22H30N4OS/c1-16(2)7-10-24-21(27)18-8-13-26(14-9-18)20-22(25-12-11-23-20)28-19-6-4-5-17(3)15-19/h4-6,11-12,15-16,18H,7-10,13-14H2,1-3H3,(H,24,27)
InChIKeyUMJMRVGJLDFGST-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.31
Rot. Bonds7

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

N-(3-methylbutyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide (PubChem CID 46392266) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is N-(3-methylbutyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide
PubChem CID46392266
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC NameN-(3-methylbutyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide
SMILESCc1cccc(Sc2nccnc2N2CCC(C(=O)NCCC(C)C)CC2)c1
InChIInChI=1S/C22H30N4OS/c1-16(2)7-10-24-21(27)18-8-13-26(14-9-18)20-22(25-12-11-23-20)28-19-6-4-5-17(3)15-19/h4-6,11-12,15-16,18H,7-10,13-14H2,1-3H3,(H,24,27)
InChIKeyUMJMRVGJLDFGST-UHFFFAOYSA-N
XLogP4.31
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-methylfuran-2-yl)methyl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide
CID 53037374
N-(3-methylbutyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834261
(3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897156
(3R)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897152
N-(3-phenylpropyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-4-carboxamide
CID 53129966
N-(3,4-dimethylphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834408
(3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 92897061
N-(4-fluorophenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392386
N-(3-fluorophenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide
CID 53129879
1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 95092282
N-tert-butyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide
CID 53129863
1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 53135902

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(3-methylbutyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide (CID 46392266) is N-(3-methylbutyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide is Cc1cccc(Sc2nccnc2N2CCC(C(=O)NCCC(C)C)CC2)c1.
What is the InChIKey of N-(3-methylbutyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide?
The InChIKey is UMJMRVGJLDFGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-16(2)7-10-24-21(27)18-8-13-26(14-9-18)20-22(25-12-11-23-20)28-19-6-4-5-17(3)15-19/h4-6,11-12,15-16,18H,7-10,13-14H2,1-3H3,(H,24,27).
What are the key properties of N-(3-methylbutyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide?
N-(3-methylbutyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide has a molecular weight of 398.58 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 46392266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).