5-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one

C21H22N2O6S — CID 164691275

IUPAC5-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCOc1cccc2c1C1(CCN(S(=O)(=O)c3ccc4oc(=O)[nH]c4c3)CC1)OCC2
InChIInChI=1S/C21H22N2O6S/c1-27-18-4-2-3-14-7-12-28-21(19(14)18)8-10-23(11-9-21)30(25,26)15-5-6-17-16(13-15)22-20(24)29-17/h2-6,13H,7-12H2,1H3,(H,22,24)
InChIKeyPXAWNHMYGFXTHW-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.38
Rot. Bonds3

About 5-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one

5-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 164691275) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 5-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one
PubChem CID164691275
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name5-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCOc1cccc2c1C1(CCN(S(=O)(=O)c3ccc4oc(=O)[nH]c4c3)CC1)OCC2
InChIInChI=1S/C21H22N2O6S/c1-27-18-4-2-3-14-7-12-28-21(19(14)18)8-10-23(11-9-21)30(25,26)15-5-6-17-16(13-15)22-20(24)29-17/h2-6,13H,7-12H2,1H3,(H,22,24)
InChIKeyPXAWNHMYGFXTHW-UHFFFAOYSA-N
XLogP2.38
TPSA101.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618417
5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one
CID 110760633
5-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 70814171
5-[4-(1-methylindol-4-yl)oxypiperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 126951964
6-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3H-1,3-benzoxazol-2-one
CID 56900612
5-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 122341360
(2-chlorophenyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135098887
1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid
CID 146024901
1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione
CID 135114400
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone
CID 135095604
(4,6-dimethylpyrimidin-5-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135095343
3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile
CID 135087212

Frequently Asked Questions

What is the IUPAC name of 5-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one (CID 164691275) is 5-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one is COc1cccc2c1C1(CCN(S(=O)(=O)c3ccc4oc(=O)[nH]c4c3)CC1)OCC2.
What is the InChIKey of 5-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
The InChIKey is PXAWNHMYGFXTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-27-18-4-2-3-14-7-12-28-21(19(14)18)8-10-23(11-9-21)30(25,26)15-5-6-17-16(13-15)22-20(24)29-17/h2-6,13H,7-12H2,1H3,(H,22,24).
What are the key properties of 5-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
5-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 430.48 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 164691275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).