[6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol

C20H25Cl2N3OS — CID 139309758

IUPAC[6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol
SMILESCCC1(C)CCN(c2nc(C)c(Sc3cccc(Cl)c3Cl)nc2CO)CC1
InChIInChI=1S/C20H25Cl2N3OS/c1-4-20(3)8-10-25(11-9-20)18-15(12-26)24-19(13(2)23-18)27-16-7-5-6-14(21)17(16)22/h5-7,26H,4,8-12H2,1-3H3
InChIKeyCXDUOBAMKRODAK-UHFFFAOYSA-N
MW426.41 g/mol
LogP5.75
Rot. Bonds5

About [6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol

[6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol (PubChem CID 139309758) has the molecular formula C20H25Cl2N3OS and a molecular weight of 426.41 g/mol. Its IUPAC name is [6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol.

Molecular Properties

Compound Name[6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol
PubChem CID139309758
Molecular FormulaC20H25Cl2N3OS
Molecular Weight426.41 g/mol
Exact Mass425.11
IUPAC Name[6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol
SMILESCCC1(C)CCN(c2nc(C)c(Sc3cccc(Cl)c3Cl)nc2CO)CC1
InChIInChI=1S/C20H25Cl2N3OS/c1-4-20(3)8-10-25(11-9-20)18-15(12-26)24-19(13(2)23-18)27-16-7-5-6-14(21)17(16)22/h5-7,26H,4,8-12H2,1-3H3
InChIKeyCXDUOBAMKRODAK-UHFFFAOYSA-N
XLogP5.75
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.41
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine
CID 145442767
[6-(2,3-dichlorophenyl)sulfanyl-3-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol
CID 167546516
1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol
CID 145442807
1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate
CID 175367946
4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol
CID 139309361
[3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol
CID 139309380
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol
CID 155323383
[6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol
CID 152847395
3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile
CID 158024693
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-(dimethylamino)-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol
CID 134183074
[3-[4-(2-aminophenyl)piperazin-1-yl]-6-[(3-chloro-2-morpholin-4-yl-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol
CID 147801701
tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate
CID 134183133

Frequently Asked Questions

What is the IUPAC name of [6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol?
The IUPAC name of [6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol (CID 139309758) is [6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol.
What is the SMILES notation for [6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol?
The canonical SMILES for [6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol is CCC1(C)CCN(c2nc(C)c(Sc3cccc(Cl)c3Cl)nc2CO)CC1.
What is the InChIKey of [6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol?
The InChIKey is CXDUOBAMKRODAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3OS/c1-4-20(3)8-10-25(11-9-20)18-15(12-26)24-19(13(2)23-18)27-16-7-5-6-14(21)17(16)22/h5-7,26H,4,8-12H2,1-3H3.
What are the key properties of [6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol?
[6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol has a molecular weight of 426.41 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol is sourced from PubChem (CID 139309758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).