1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone

C20H18F2N2O2S — CID 55595656

IUPAC1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1F)N1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C20H18F2N2O2S/c21-13-8-9-17(14(22)11-13)26-12-19(25)24-10-4-3-6-16(24)20-23-15-5-1-2-7-18(15)27-20/h1-2,5,7-9,11,16H,3-4,6,10,12H2
InChIKeyOTNFRBYXGWUMEI-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.71
Rot. Bonds4

About 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone

1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone (PubChem CID 55595656) has the molecular formula C20H18F2N2O2S and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
PubChem CID55595656
Molecular FormulaC20H18F2N2O2S
Molecular Weight388.44 g/mol
Exact Mass388.11
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1F)N1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C20H18F2N2O2S/c21-13-8-9-17(14(22)11-13)26-12-19(25)24-10-4-3-6-16(24)20-23-15-5-1-2-7-18(15)27-20/h1-2,5,7-9,11,16H,3-4,6,10,12H2
InChIKeyOTNFRBYXGWUMEI-UHFFFAOYSA-N
XLogP4.71
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40815012
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 51143344
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 31790910
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 31791685
2-(1,3-benzothiazol-2-ylmethoxy)-1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 25443579
7-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55415896
2-(2,4-difluorophenoxy)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]ethanone
CID 97131335
1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 41208277
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 25482819
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 42904627
4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 9204142

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone (CID 55595656) is 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone is O=C(COc1ccc(F)cc1F)N1CCCCC1c1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone?
The InChIKey is OTNFRBYXGWUMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O2S/c21-13-8-9-17(14(22)11-13)26-12-19(25)24-10-4-3-6-16(24)20-23-15-5-1-2-7-18(15)27-20/h1-2,5,7-9,11,16H,3-4,6,10,12H2.
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone?
1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone has a molecular weight of 388.44 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone is sourced from PubChem (CID 55595656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).