6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile

C21H24Cl2N4S — CID 139309776

IUPAC6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile
SMILESCCCCC1(C)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(C#N)n2)CC1
InChIInChI=1S/C21H24Cl2N4S/c1-3-4-8-21(2)9-11-27(12-10-21)18-14-25-20(16(13-24)26-18)28-17-7-5-6-15(22)19(17)23/h5-7,14H,3-4,8-12H2,1-2H3
InChIKeyTWNOTPWILZVYJJ-UHFFFAOYSA-N
MW435.42 g/mol
LogP6.60
Rot. Bonds6

About 6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile

6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile (PubChem CID 139309776) has the molecular formula C21H24Cl2N4S and a molecular weight of 435.42 g/mol. Its IUPAC name is 6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile
PubChem CID139309776
Molecular FormulaC21H24Cl2N4S
Molecular Weight435.42 g/mol
Exact Mass434.11
IUPAC Name6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile
SMILESCCCCC1(C)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(C#N)n2)CC1
InChIInChI=1S/C21H24Cl2N4S/c1-3-4-8-21(2)9-11-27(12-10-21)18-14-25-20(16(13-24)26-18)28-17-7-5-6-15(22)19(17)23/h5-7,14H,3-4,8-12H2,1-2H3
InChIKeyTWNOTPWILZVYJJ-UHFFFAOYSA-N
XLogP6.60
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile
CID 166963314
(4R)-8-[6-(aminomethyl)-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 134182847
tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate
CID 134183133
1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 134473778
1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane
CID 134182790
[6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol
CID 139309758
tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 138735062
tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate
CID 161362762
(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane
CID 159089252
3-(2,3-dichlorophenyl)sulfanyl-6-[(7S)-7-methyl-2-azaspiro[3.3]heptan-2-yl]pyrazin-2-amine
CID 134401671
1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-a]pyrazin-5-yl]-4-methylpiperidin-4-amine
CID 164743576
1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine
CID 145442767

Frequently Asked Questions

What is the IUPAC name of 6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile?
The IUPAC name of 6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile (CID 139309776) is 6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile.
What is the SMILES notation for 6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile?
The canonical SMILES for 6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile is CCCCC1(C)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(C#N)n2)CC1.
What is the InChIKey of 6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile?
The InChIKey is TWNOTPWILZVYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4S/c1-3-4-8-21(2)9-11-27(12-10-21)18-14-25-20(16(13-24)26-18)28-17-7-5-6-15(22)19(17)23/h5-7,14H,3-4,8-12H2,1-2H3.
What are the key properties of 6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile?
6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile has a molecular weight of 435.42 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile is sourced from PubChem (CID 139309776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).