(2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile

C17H16F3N3OS — CID 94195968

IUPAC(2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile
SMILESN#C[C@@H](C(=O)C1CCN(CC(F)(F)F)CC1)c1nc2ccccc2s1
InChIInChI=1S/C17H16F3N3OS/c18-17(19,20)10-23-7-5-11(6-8-23)15(24)12(9-21)16-22-13-3-1-2-4-14(13)25-16/h1-4,11-12H,5-8,10H2/t12-/m0/s1
InChIKeyPPJVCQJLYMZCOT-LBPRGKRZSA-N
MW367.40 g/mol
LogP3.75
Rot. Bonds4

About (2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile

(2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile (PubChem CID 94195968) has the molecular formula C17H16F3N3OS and a molecular weight of 367.40 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile
PubChem CID94195968
Molecular FormulaC17H16F3N3OS
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name(2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile
SMILESN#C[C@@H](C(=O)C1CCN(CC(F)(F)F)CC1)c1nc2ccccc2s1
InChIInChI=1S/C17H16F3N3OS/c18-17(19,20)10-23-7-5-11(6-8-23)15(24)12(9-21)16-22-13-3-1-2-4-14(13)25-16/h1-4,11-12H,5-8,10H2/t12-/m0/s1
InChIKeyPPJVCQJLYMZCOT-LBPRGKRZSA-N
XLogP3.75
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile
CID 97259268
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile
CID 2112293
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile
CID 71732701
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)-2-cyano-N-(2-fluorophenyl)ethanimidothioate
CID 155550244
2-[3-(1,3-benzothiazol-2-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetamide
CID 67453122
1-[2-[2-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 49433659
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
1-[1,3-benzothiazol-2-yl-(2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3958005

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile (CID 94195968) is (2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile is N#C[C@@H](C(=O)C1CCN(CC(F)(F)F)CC1)c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile?
The InChIKey is PPJVCQJLYMZCOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16F3N3OS/c18-17(19,20)10-23-7-5-11(6-8-23)15(24)12(9-21)16-22-13-3-1-2-4-14(13)25-16/h1-4,11-12H,5-8,10H2/t12-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile?
(2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile has a molecular weight of 367.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile is sourced from PubChem (CID 94195968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).