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

C21H28N4OS — CID 92897061

IUPAC(3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
SMILESCc1ccc(Sc2nccnc2N2CCC[C@@H](C(=O)NCC(C)C)C2)cc1
InChIInChI=1S/C21H28N4OS/c1-15(2)13-24-20(26)17-5-4-12-25(14-17)19-21(23-11-10-22-19)27-18-8-6-16(3)7-9-18/h6-11,15,17H,4-5,12-14H2,1-3H3,(H,24,26)/t17-/m1/s1
InChIKeyLHPFYTURBRKWOT-QGZVFWFLSA-N
MW384.55 g/mol
LogP3.92
Rot. Bonds6

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

(3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide (PubChem CID 92897061) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is (3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
PubChem CID92897061
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name(3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
SMILESCc1ccc(Sc2nccnc2N2CCC[C@@H](C(=O)NCC(C)C)C2)cc1
InChIInChI=1S/C21H28N4OS/c1-15(2)13-24-20(26)17-5-4-12-25(14-17)19-21(23-11-10-22-19)27-18-8-6-16(3)7-9-18/h6-11,15,17H,4-5,12-14H2,1-3H3,(H,24,26)/t17-/m1/s1
InChIKeyLHPFYTURBRKWOT-QGZVFWFLSA-N
XLogP3.92
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylbutyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834261
(3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884191
1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide
CID 46392303
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 92884265
N-cyclopropyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392301
N-(3-methoxypropyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392307
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-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 92884183
(3S)-N-[(4-methylphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 92884309
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92884231
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897095
N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392276

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide (CID 92897061) is (3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide is Cc1ccc(Sc2nccnc2N2CCC[C@@H](C(=O)NCC(C)C)C2)cc1.
What is the InChIKey of (3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide?
The InChIKey is LHPFYTURBRKWOT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-15(2)13-24-20(26)17-5-4-12-25(14-17)19-21(23-11-10-22-19)27-18-8-6-16(3)7-9-18/h6-11,15,17H,4-5,12-14H2,1-3H3,(H,24,26)/t17-/m1/s1.
What are the key properties of (3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide?
(3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 92897061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).