3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one

C18H22N2O5S — CID 135109689

IUPAC3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one
SMILESCC1=CC2(CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)OCC1
InChIInChI=1S/C18H22N2O5S/c1-13-5-10-24-18(12-13)6-8-20(9-7-18)26(22,23)14-3-4-15-16(11-14)25-17(21)19(15)2/h3-4,11-12H,5-10H2,1-2H3
InChIKeyRVOJWMMLEJVNLD-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.02
Rot. Bonds2

About 3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one

3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one (PubChem CID 135109689) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one
PubChem CID135109689
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one
SMILESCC1=CC2(CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)OCC1
InChIInChI=1S/C18H22N2O5S/c1-13-5-10-24-18(12-13)6-8-20(9-7-18)26(22,23)14-3-4-15-16(11-14)25-17(21)19(15)2/h3-4,11-12H,5-10H2,1-2H3
InChIKeyRVOJWMMLEJVNLD-UHFFFAOYSA-N
XLogP2.02
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 43556311
6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride
CID 120777251
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361
3-methyl-6-(2-methylmorpholin-4-yl)sulfonyl-1,3-benzoxazol-2-one
CID 110292469
6-(3-hydroxyazetidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 55178205
N-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 110350785
6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 20858987
3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 104976592
6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 667129
6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 20869028
6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 110422305
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 98464539

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one (CID 135109689) is 3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one is CC1=CC2(CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)OCC1.
What is the InChIKey of 3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one?
The InChIKey is RVOJWMMLEJVNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-13-5-10-24-18(12-13)6-8-20(9-7-18)26(22,23)14-3-4-15-16(11-14)25-17(21)19(15)2/h3-4,11-12H,5-10H2,1-2H3.
What are the key properties of 3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one?
3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one has a molecular weight of 378.45 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 135109689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).