(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone

C18H24N2O2S — CID 164697981

IUPAC(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone
SMILESCC1=CC2(CCN(C(=O)c3nc4c(s3)CCCC4)CC2)OCC1
InChIInChI=1S/C18H24N2O2S/c1-13-6-11-22-18(12-13)7-9-20(10-8-18)17(21)16-19-14-4-2-3-5-15(14)23-16/h12H,2-11H2,1H3
InChIKeyWVIFZPIULLWYPW-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.36
Rot. Bonds1

About (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone

(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone (PubChem CID 164697981) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone.

Molecular Properties

Compound Name(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone
PubChem CID164697981
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone
SMILESCC1=CC2(CCN(C(=O)c3nc4c(s3)CCCC4)CC2)OCC1
InChIInChI=1S/C18H24N2O2S/c1-13-6-11-22-18(12-13)7-9-20(10-8-18)17(21)16-19-14-4-2-3-5-15(14)23-16/h12H,2-11H2,1H3
InChIKeyWVIFZPIULLWYPW-UHFFFAOYSA-N
XLogP3.36
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone with MolForge

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Related Compounds

(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 163306529
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
CID 163312209
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 135091721
[(5R)-2-methyl-2,7-diazaspiro[4.5]decan-7-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone
CID 95192511
1,3-dimethyl-6-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene-9-carbonyl)pyrimidine-2,4-dione
CID 163309157
(1-methylimidazo[2,1-e]pyrazol-7-yl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
CID 135118088
(4-methoxy-2-pyridinyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
CID 163305870
(1-methylindazol-3-yl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
CID 135093117
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-([1,2,4]triazolo[1,5-a]pyridin-5-yl)methanone
CID 165427231
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone
CID 164699150
4-methyl-9-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undec-4-ene
CID 164690274
3-methyl-7-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene-9-carbonyl)quinazolin-4-one
CID 135104063

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone?
The IUPAC name of (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone (CID 164697981) is (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone.
What is the SMILES notation for (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone?
The canonical SMILES for (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone is CC1=CC2(CCN(C(=O)c3nc4c(s3)CCCC4)CC2)OCC1.
What is the InChIKey of (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone?
The InChIKey is WVIFZPIULLWYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-13-6-11-22-18(12-13)7-9-20(10-8-18)17(21)16-19-14-4-2-3-5-15(14)23-16/h12H,2-11H2,1H3.
What are the key properties of (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone?
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone has a molecular weight of 332.47 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone is sourced from PubChem (CID 164697981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).