2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one

C15H22N2O2S — CID 136503128

IUPAC2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESCC1(C)OCCC12S/C(=N/[C@H]1C[C@@H]3CCC1C3)NC2=O
InChIInChI=1S/C15H22N2O2S/c1-14(2)15(5-6-19-14)12(18)17-13(20-15)16-11-8-9-3-4-10(11)7-9/h9-11H,3-8H2,1-2H3,(H,16,17,18)/t9-,10?,11+,15?/m1/s1
InChIKeyAUZJTNNZRMIHQD-VQEBWTGLSA-N
MW294.42 g/mol
LogP2.33
Rot. Bonds1

About 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one

2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one (PubChem CID 136503128) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one
PubChem CID136503128
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESCC1(C)OCCC12S/C(=N/[C@H]1C[C@@H]3CCC1C3)NC2=O
InChIInChI=1S/C15H22N2O2S/c1-14(2)15(5-6-19-14)12(18)17-13(20-15)16-11-8-9-3-4-10(11)7-9/h9-11H,3-8H2,1-2H3,(H,16,17,18)/t9-,10?,11+,15?/m1/s1
InChIKeyAUZJTNNZRMIHQD-VQEBWTGLSA-N
XLogP2.33
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one with MolForge

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Related Compounds

(5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one
CID 158700064
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(oxan-4-ylmethyl)-1,3-thiazolidin-4-one
CID 135989120
(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one
CID 135999762
2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 136503065
(5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 136503261
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one
CID 136595644
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one
CID 135989355
2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one
CID 135989482
5-[(1-acetylpiperidin-4-yl)methyl]-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one
CID 135989755
2-(2-bicyclo[2.2.1]heptanylimino)-5,5-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-thiazolidin-4-one
CID 135989681
2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6'-chlorospiro[1,3-thiazolidine-5,4'-2,3-dihydrochromene]-4-one
CID 136503094
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one
CID 135989671

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one?
The IUPAC name of 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one (CID 136503128) is 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one.
What is the SMILES notation for 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one?
The canonical SMILES for 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one is CC1(C)OCCC12S/C(=N/[C@H]1C[C@@H]3CCC1C3)NC2=O.
What is the InChIKey of 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one?
The InChIKey is AUZJTNNZRMIHQD-VQEBWTGLSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-14(2)15(5-6-19-14)12(18)17-13(20-15)16-11-8-9-3-4-10(11)7-9/h9-11H,3-8H2,1-2H3,(H,16,17,18)/t9-,10?,11+,15?/m1/s1.
What are the key properties of 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one?
2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one has a molecular weight of 294.42 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one is sourced from PubChem (CID 136503128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).