[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

C22H27Cl2N3O2S — CID 167546516

IUPAC[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
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3C)c(CO)nc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C22H27Cl2N3O2S/c1-13-15(3)29-12-22(13)7-9-27(10-8-22)20-17(11-28)26-21(14(2)25-20)30-18-6-4-5-16(23)19(18)24/h4-6,13,15,28H,7-12H2,1-3H3/t13-,15+/m1/s1
InChIKeyPFCDGAPDQBXQEC-HIFRSBDPSA-N
MW468.45 g/mol
LogP5.38
Rot. Bonds4

About [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

[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 (PubChem CID 167546516) has the molecular formula C22H27Cl2N3O2S and a molecular weight of 468.45 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID167546516
Molecular FormulaC22H27Cl2N3O2S
Molecular Weight468.45 g/mol
Exact Mass467.12
IUPAC Name[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
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3C)c(CO)nc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C22H27Cl2N3O2S/c1-13-15(3)29-12-22(13)7-9-27(10-8-22)20-17(11-28)26-21(14(2)25-20)30-18-6-4-5-16(23)19(18)24/h4-6,13,15,28H,7-12H2,1-3H3/t13-,15+/m1/s1
InChIKeyPFCDGAPDQBXQEC-HIFRSBDPSA-N
XLogP5.38
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.45
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

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
[6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol
CID 139309758
[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
1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine
CID 145442767
[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
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[(1R,4R)-2-oxabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol
CID 167388531
tert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 170088376
1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol
CID 145442807
[3-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-6-(1-methylindazol-6-yl)pyrazin-2-yl]methanol
CID 160897655
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane
CID 157428355
[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
4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol
CID 139309356

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3C)c(CO)nc1Sc1cccc(Cl)c1Cl.
What is the InChIKey of [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?
The InChIKey is PFCDGAPDQBXQEC-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H27Cl2N3O2S/c1-13-15(3)29-12-22(13)7-9-27(10-8-22)20-17(11-28)26-21(14(2)25-20)30-18-6-4-5-16(23)19(18)24/h4-6,13,15,28H,7-12H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 468.45 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 167546516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).