3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one

C14H24N2O3S — CID 22985082

IUPAC3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(CC2CCCCS2(=O)=O)C1=O
InChIInChI=1S/C14H24N2O3S/c1-15-13-7-10-6-11(10)8-16(14(13)17)9-12-4-2-3-5-20(12,18)19/h10-13,15H,2-9H2,1H3
InChIKeyZOZLNYBCSLXYSP-UHFFFAOYSA-N
MW300.42 g/mol
LogP0.41
Rot. Bonds3

About 3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one

3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one (PubChem CID 22985082) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one.

Molecular Properties

Compound Name3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
PubChem CID22985082
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(CC2CCCCS2(=O)=O)C1=O
InChIInChI=1S/C14H24N2O3S/c1-15-13-7-10-6-11(10)8-16(14(13)17)9-12-4-2-3-5-20(12,18)19/h10-13,15H,2-9H2,1H3
InChIKeyZOZLNYBCSLXYSP-UHFFFAOYSA-N
XLogP0.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one with MolForge

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Related Compounds

3-(cyclopropylmethyl)-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
CID 22985131
4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
CID 22984950
3-cyclopropyl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
CID 22985130
1-[(1,1-dioxothiolan-2-yl)methyl]-6-methyl-3-(methylamino)azepan-2-one;1-[(1,1-dioxothiolan-3-yl)methyl]-6-methyl-3-(methylamino)azepan-2-one;6-methyl-3-(methylamino)-1-(thian-2-ylmethyl)azepan-2-one;6-methyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one;6-methyl-3-(methylamino)-1-(thian-4-ylmethyl)azepan-2-one
CID 159524813
bis(3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one);3-[(1,1-dioxothian-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one;bis(3-[(1-ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one);3-[(1-ethylazepan-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one;3-[(1-ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one;3-[(1-ethylpiperidin-4-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one;5-(methylamino)-3-(oxan-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one;5-(methylamino)-3-(oxepan-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one;5-(methylamino)-3-(oxetan-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one;5-(methylamino)-3-(oxiran-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one;5-(methylamino)-3-(oxolan-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one;5-(methylamino)-3-(thiepan-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
CID 161297833
bis(1-(cycloheptylmethyl)-5-methyl-3-(methylamino)azepan-2-one);bis(1-(cyclohexylmethyl)-5-methyl-3-(methylamino)azepan-2-one);bis(1-[(1,1-dioxothian-2-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one);5-methyl-3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one
CID 162260046
3-[(1,1-dioxothiolan-2-yl)methyl]-5-propylimidazolidin-4-one
CID 83270521
8-[(1,1-dioxothiolan-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 81040614
5-(methylamino)-3-(pyrazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
CID 20589857
4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
CID 22985036
1-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxypyrrolidin-2-one
CID 81040144
tris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one
CID 159522728

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one?
The IUPAC name of 3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one (CID 22985082) is 3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one.
What is the SMILES notation for 3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one?
The canonical SMILES for 3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one is CNC1CC2CC2CN(CC2CCCCS2(=O)=O)C1=O.
What is the InChIKey of 3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one?
The InChIKey is ZOZLNYBCSLXYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-15-13-7-10-6-11(10)8-16(14(13)17)9-12-4-2-3-5-20(12,18)19/h10-13,15H,2-9H2,1H3.
What are the key properties of 3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one?
3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one has a molecular weight of 300.42 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one is sourced from PubChem (CID 22985082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).