1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone

C18H22N2O2S — CID 94124003

IUPAC1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
SMILESO=C(C[C@H]1CCCO1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C18H22N2O2S/c21-17(11-14-6-4-10-22-14)20-9-3-5-13(12-20)18-19-15-7-1-2-8-16(15)23-18/h1-2,7-8,13-14H,3-6,9-12H2/t13-,14+/m0/s1
InChIKeyMSNFBUWKMMIEAI-UONOGXRCSA-N
MW330.45 g/mol
LogP3.57
Rot. Bonds3

About 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone (PubChem CID 94124003) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
PubChem CID94124003
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
SMILESO=C(C[C@H]1CCCO1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C18H22N2O2S/c21-17(11-14-6-4-10-22-14)20-9-3-5-13(12-20)18-19-15-7-1-2-8-16(15)23-18/h1-2,7-8,13-14H,3-6,9-12H2/t13-,14+/m0/s1
InChIKeyMSNFBUWKMMIEAI-UONOGXRCSA-N
XLogP3.57
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone with MolForge

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Related Compounds

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772647
(3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 9235506
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 42907207
4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 9233536
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 41013766
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 42907224

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone (CID 94124003) is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone is O=C(C[C@H]1CCCO1)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone?
The InChIKey is MSNFBUWKMMIEAI-UONOGXRCSA-N. The full InChI is InChI=1S/C18H22N2O2S/c21-17(11-14-6-4-10-22-14)20-9-3-5-13(12-20)18-19-15-7-1-2-8-16(15)23-18/h1-2,7-8,13-14H,3-6,9-12H2/t13-,14+/m0/s1.
What are the key properties of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone?
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone has a molecular weight of 330.45 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone is sourced from PubChem (CID 94124003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).