[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

C20H18F3N3O2S — CID 31892112

IUPAC[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESO=C(c1cccnc1OCC(F)(F)F)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)12-28-17-14(6-3-9-24-17)19(27)26-10-4-5-13(11-26)18-25-15-7-1-2-8-16(15)29-18/h1-3,6-9,13H,4-5,10-12H2/t13-/m0/s1
InChIKeyPOSNDOFXSDRPLD-ZDUSSCGKSA-N
MW421.44 g/mol
LogP4.65
Rot. Bonds4

About [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (PubChem CID 31892112) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
PubChem CID31892112
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESO=C(c1cccnc1OCC(F)(F)F)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)12-28-17-14(6-3-9-24-17)19(27)26-10-4-5-13(11-26)18-25-15-7-1-2-8-16(15)29-18/h1-3,6-9,13H,4-5,10-12H2/t13-/m0/s1
InChIKeyPOSNDOFXSDRPLD-ZDUSSCGKSA-N
XLogP4.65
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (CID 31892112) is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is O=C(c1cccnc1OCC(F)(F)F)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The InChIKey is POSNDOFXSDRPLD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c21-20(22,23)12-28-17-14(6-3-9-24-17)19(27)26-10-4-5-13(11-26)18-25-15-7-1-2-8-16(15)29-18/h1-3,6-9,13H,4-5,10-12H2/t13-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone has a molecular weight of 421.44 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 31892112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).