1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone

C22H22N2O3S2 — CID 41169057

IUPAC1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CCCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C22H22N2O3S2/c25-21(14-28-15-8-9-18-19(13-15)27-12-11-26-18)24-10-4-3-6-17(24)22-23-16-5-1-2-7-20(16)29-22/h1-2,5,7-9,13,17H,3-4,6,10-12,14H2/t17-/m1/s1
InChIKeyOJVXKBGTFDRXRG-QGZVFWFLSA-N
MW426.56 g/mol
LogP4.91
Rot. Bonds4

About 1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone

1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone (PubChem CID 41169057) has the molecular formula C22H22N2O3S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
PubChem CID41169057
Molecular FormulaC22H22N2O3S2
Molecular Weight426.56 g/mol
Exact Mass426.11
IUPAC Name1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CCCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C22H22N2O3S2/c25-21(14-28-15-8-9-18-19(13-15)27-12-11-26-18)24-10-4-3-6-17(24)22-23-16-5-1-2-7-20(16)29-22/h1-2,5,7-9,13,17H,3-4,6,10-12,14H2/t17-/m1/s1
InChIKeyOJVXKBGTFDRXRG-QGZVFWFLSA-N
XLogP4.91
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 41137654
N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 25499679
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 51143357
1,3-benzodioxol-5-yl-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 41183194
3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 9209113
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 55595656
2-(1,3-benzothiazol-2-ylmethoxy)-1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 25443579
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188521
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 25377303

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
The IUPAC name of 1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone (CID 41169057) is 1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
The canonical SMILES for 1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone is O=C(CSc1ccc2c(c1)OCCO2)N1CCCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of 1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
The InChIKey is OJVXKBGTFDRXRG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22N2O3S2/c25-21(14-28-15-8-9-18-19(13-15)27-12-11-26-18)24-10-4-3-6-17(24)22-23-16-5-1-2-7-20(16)29-22/h1-2,5,7-9,13,17H,3-4,6,10-12,14H2/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone has a molecular weight of 426.56 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone is sourced from PubChem (CID 41169057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).