ethane;5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one

C21H29N3O5S — CID 153363092

IUPACethane;5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
SMILESCC.CS(=O)(=O)c1ccc(-n2cc(CCCO)nc(N3CC4(COC4)C3)c2=O)cc1
InChIInChI=1S/C19H23N3O5S.C2H6/c1-28(25,26)16-6-4-15(5-7-16)22-9-14(3-2-8-23)20-17(18(22)24)21-10-19(11-21)12-27-13-19;1-2/h4-7,9,23H,2-3,8,10-13H2,1H3;1-2H3
InChIKeyKIIUZSIHMKQVKW-UHFFFAOYSA-N
MW435.55 g/mol
LogP1.42
Rot. Bonds6

About ethane;5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one

ethane;5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one (PubChem CID 153363092) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is ethane;5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one.

Molecular Properties

Compound Nameethane;5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
PubChem CID153363092
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Nameethane;5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
SMILESCC.CS(=O)(=O)c1ccc(-n2cc(CCCO)nc(N3CC4(COC4)C3)c2=O)cc1
InChIInChI=1S/C19H23N3O5S.C2H6/c1-28(25,26)16-6-4-15(5-7-16)22-9-14(3-2-8-23)20-17(18(22)24)21-10-19(11-21)12-27-13-19;1-2/h4-7,9,23H,2-3,8,10-13H2,1H3;1-2H3
InChIKeyKIIUZSIHMKQVKW-UHFFFAOYSA-N
XLogP1.42
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3-Hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
CID 146242939
(E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
CID 146242953
3-[4-(4-Methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
CID 146242986
4-[5-(3-hydroxypropyl)-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146242989
Ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
CID 146243051
4-[4-[4-(Dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243076
5-(3-Aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
CID 146251812
5-(3-Hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one
CID 146251918
ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate
CID 146251921
Ethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
CID 153363120
Ethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
CID 153363124
5-(3-Hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one;3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
CID 158718403

Frequently Asked Questions

What is the IUPAC name of ethane;5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one?
The IUPAC name of ethane;5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one (CID 153363092) is ethane;5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one.
What is the SMILES notation for ethane;5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one?
The canonical SMILES for ethane;5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one is CC.CS(=O)(=O)c1ccc(-n2cc(CCCO)nc(N3CC4(COC4)C3)c2=O)cc1.
What is the InChIKey of ethane;5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one?
The InChIKey is KIIUZSIHMKQVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S.C2H6/c1-28(25,26)16-6-4-15(5-7-16)22-9-14(3-2-8-23)20-17(18(22)24)21-10-19(11-21)12-27-13-19;1-2/h4-7,9,23H,2-3,8,10-13H2,1H3;1-2H3.
What are the key properties of ethane;5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one?
ethane;5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one has a molecular weight of 435.55 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one is sourced from PubChem (CID 153363092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).