N-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-(oxolan-3-yloxy)phenyl]methanesulfinamide;hydrate

C18H24N2O5S — CID 160815284

IUPACN-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-(oxolan-3-yloxy)phenyl]methanesulfinamide;hydrate
SMILESCc1cc(-c2cc(NS(C)=O)ccc2OC2CCOC2)cn(C)c1=O.O
InChIInChI=1S/C18H22N2O4S.H2O/c1-12-8-13(10-20(2)18(12)21)16-9-14(19-25(3)22)4-5-17(16)24-15-6-7-23-11-15;/h4-5,8-10,15,19H,6-7,11H2,1-3H3;1H2
InChIKeyHZZHOHMSTUBCCK-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.41
Rot. Bonds5

About N-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-(oxolan-3-yloxy)phenyl]methanesulfinamide;hydrate

N-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-(oxolan-3-yloxy)phenyl]methanesulfinamide;hydrate (PubChem CID 160815284) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-(oxolan-3-yloxy)phenyl]methanesulfinamide;hydrate.

Molecular Properties

Compound NameN-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-(oxolan-3-yloxy)phenyl]methanesulfinamide;hydrate
PubChem CID160815284
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC NameN-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-(oxolan-3-yloxy)phenyl]methanesulfinamide;hydrate
SMILESCc1cc(-c2cc(NS(C)=O)ccc2OC2CCOC2)cn(C)c1=O.O
InChIInChI=1S/C18H22N2O4S.H2O/c1-12-8-13(10-20(2)18(12)21)16-9-14(19-25(3)22)4-5-17(16)24-15-6-7-23-11-15;/h4-5,8-10,15,19H,6-7,11H2,1-3H3;1H2
InChIKeyHZZHOHMSTUBCCK-UHFFFAOYSA-N
XLogP1.41
TPSA101.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one
CID 90027043
5-(2-cyclopentyloxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one
CID 118022252
5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfanylphenyl]-1,3-dimethylpyridin-2-one
CID 134311065
5-[2-(4,4-difluorocyclohexyl)oxy-5-(hydroxymethyl)phenyl]-1,3-dimethylpyridin-2-one
CID 123566879
N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]methanesulfinamide;hydrate
CID 162322586
N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxolan-3-yloxy)phenyl]propane-1-sulfonamide
CID 71617106
5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate
CID 144832809
4-methoxy-3-[(3R)-oxolan-3-yl]oxybenzaldehyde
CID 54175149
bis[4-methoxy-3-(oxolan-3-yloxy)phenyl]methanone
CID 57156728
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(4-fluoro-4-methylcyclohexyl)oxyphenyl]ethenesulfonamide
CID 163760305
CID 175016122
CID 175016122
2-[[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)-1H-benzimidazol-4-yl]oxy]benzonitrile
CID 154675067

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-(oxolan-3-yloxy)phenyl]methanesulfinamide;hydrate?
The IUPAC name of N-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-(oxolan-3-yloxy)phenyl]methanesulfinamide;hydrate (CID 160815284) is N-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-(oxolan-3-yloxy)phenyl]methanesulfinamide;hydrate.
What is the SMILES notation for N-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-(oxolan-3-yloxy)phenyl]methanesulfinamide;hydrate?
The canonical SMILES for N-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-(oxolan-3-yloxy)phenyl]methanesulfinamide;hydrate is Cc1cc(-c2cc(NS(C)=O)ccc2OC2CCOC2)cn(C)c1=O.O.
What is the InChIKey of N-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-(oxolan-3-yloxy)phenyl]methanesulfinamide;hydrate?
The InChIKey is HZZHOHMSTUBCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S.H2O/c1-12-8-13(10-20(2)18(12)21)16-9-14(19-25(3)22)4-5-17(16)24-15-6-7-23-11-15;/h4-5,8-10,15,19H,6-7,11H2,1-3H3;1H2.
What are the key properties of N-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-(oxolan-3-yloxy)phenyl]methanesulfinamide;hydrate?
N-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-(oxolan-3-yloxy)phenyl]methanesulfinamide;hydrate has a molecular weight of 380.47 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-(oxolan-3-yloxy)phenyl]methanesulfinamide;hydrate is sourced from PubChem (CID 160815284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).