2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide

C22H22N2O4S — CID 30395254

IUPAC2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
SMILESO=C(COCc1nc2ccccc2s1)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C22H22N2O4S/c25-20(13-26-14-21-24-16-6-2-3-7-19(16)29-21)23-15-8-9-17-18(12-15)28-22(27-17)10-4-1-5-11-22/h2-3,6-9,12H,1,4-5,10-11,13-14H2,(H,23,25)
InChIKeyXQCZZKLHPCPAAK-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.88
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide

2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide (PubChem CID 30395254) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
PubChem CID30395254
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
SMILESO=C(COCc1nc2ccccc2s1)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C22H22N2O4S/c25-20(13-26-14-21-24-16-6-2-3-7-19(16)29-21)23-15-8-9-17-18(12-15)28-22(27-17)10-4-1-5-11-22/h2-3,6-9,12H,1,4-5,10-11,13-14H2,(H,23,25)
InChIKeyXQCZZKLHPCPAAK-UHFFFAOYSA-N
XLogP4.88
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylmethoxy)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 39969285
1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695776
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 78785716
2-(1,3-benzothiazol-2-ylmethoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7594237
2-(1,3-benzothiazol-2-ylmethoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9147578
2-quinazolin-4-yloxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 17415953
N-[3-[[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]amino]-4-methylphenyl]propanamide
CID 46467466
2-(4-hydroxyphenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 78837912
2-(1,3-benzothiazol-2-ylmethoxy)-N-(4-sulfamoylphenyl)acetamide
CID 9035089
2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide
CID 9261212
2-(1,3-benzothiazol-2-ylmethoxy)-N-pyridin-3-ylacetamide
CID 31745788
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 3-phenylpropanoate
CID 7516902

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide (CID 30395254) is 2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide is O=C(COCc1nc2ccccc2s1)Nc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
The InChIKey is XQCZZKLHPCPAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c25-20(13-26-14-21-24-16-6-2-3-7-19(16)29-21)23-15-8-9-17-18(12-15)28-22(27-17)10-4-1-5-11-22/h2-3,6-9,12H,1,4-5,10-11,13-14H2,(H,23,25).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide has a molecular weight of 410.50 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide is sourced from PubChem (CID 30395254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).