[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane

C20H27Cl3N4O2S2 — CID 161480728

IUPAC[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4c(Cl)ccc(Cl)c4Cl)nc3CO)CC2)[C@@H]1N.S.S
InChIInChI=1S/C20H23Cl3N4O2.2H2S/c1-11-18(24)20(10-29-11)4-6-27(7-5-20)19-15(9-28)26-14(8-25-19)16-12(21)2-3-13(22)17(16)23;;/h2-3,8,11,18,28H,4-7,9-10,24H2,1H3;2*1H2/t11-,18+;;/m0../s1
InChIKeyWEHXHVVCRWNCRP-QECCAMSCSA-N
MW525.96 g/mol
LogP4.15
Rot. Bonds3

About [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane (PubChem CID 161480728) has the molecular formula C20H27Cl3N4O2S2 and a molecular weight of 525.96 g/mol. Its IUPAC name is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane.

Molecular Properties

Compound Name[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane
PubChem CID161480728
Molecular FormulaC20H27Cl3N4O2S2
Molecular Weight525.96 g/mol
Exact Mass524.06
IUPAC Name[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4c(Cl)ccc(Cl)c4Cl)nc3CO)CC2)[C@@H]1N.S.S
InChIInChI=1S/C20H23Cl3N4O2.2H2S/c1-11-18(24)20(10-29-11)4-6-27(7-5-20)19-15(9-28)26-14(8-25-19)16-12(21)2-3-13(22)17(16)23;;/h2-3,8,11,18,28H,4-7,9-10,24H2,1H3;2*1H2/t11-,18+;;/m0../s1
InChIKeyWEHXHVVCRWNCRP-QECCAMSCSA-N
XLogP4.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.96
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol;sulfane
CID 161451884
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol
CID 155239751
[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
3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol
CID 138553091
1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol
CID 138544751
1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]cyclopropan-1-ol
CID 162523200
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol
CID 162523273
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
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol
CID 162523257
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromo-5-methylpyrazin-2-yl]methanol
CID 134183065
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane
CID 160933843
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(7-chloro-1-methylindazol-6-yl)-5-methylpyrazin-2-yl]methanol
CID 156687267

Frequently Asked Questions

What is the IUPAC name of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane?
The IUPAC name of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane (CID 161480728) is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane.
What is the SMILES notation for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane?
The canonical SMILES for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane is C[C@@H]1OCC2(CCN(c3ncc(-c4c(Cl)ccc(Cl)c4Cl)nc3CO)CC2)[C@@H]1N.S.S.
What is the InChIKey of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane?
The InChIKey is WEHXHVVCRWNCRP-QECCAMSCSA-N. The full InChI is InChI=1S/C20H23Cl3N4O2.2H2S/c1-11-18(24)20(10-29-11)4-6-27(7-5-20)19-15(9-28)26-14(8-25-19)16-12(21)2-3-13(22)17(16)23;;/h2-3,8,11,18,28H,4-7,9-10,24H2,1H3;2*1H2/t11-,18+;;/m0../s1.
What are the key properties of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane?
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane has a molecular weight of 525.96 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane is sourced from PubChem (CID 161480728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).