[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C20H17F3N2OS — CID 43010643

IUPAC[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C20H17F3N2OS/c21-20(22,23)15-9-7-13(8-10-15)19(26)25-11-3-4-14(12-25)18-24-16-5-1-2-6-17(16)27-18/h1-2,5-10,14H,3-4,11-12H2
InChIKeySAOMHZAYXYYYDQ-UHFFFAOYSA-N
MW390.43 g/mol
LogP5.33
Rot. Bonds2

About [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 43010643) has the molecular formula C20H17F3N2OS and a molecular weight of 390.43 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID43010643
Molecular FormulaC20H17F3N2OS
Molecular Weight390.43 g/mol
Exact Mass390.10
IUPAC Name[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C20H17F3N2OS/c21-20(22,23)15-9-7-13(8-10-15)19(26)25-11-3-4-14(12-25)18-24-16-5-1-2-6-17(16)27-18/h1-2,5-10,14H,3-4,11-12H2
InChIKeySAOMHZAYXYYYDQ-UHFFFAOYSA-N
XLogP5.33
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.43
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 16857612
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9235019
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone
CID 9150545
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 26755514
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 8623869
N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide
CID 41184498
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 31429971
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459
N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
CID 41297296
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796625
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796628

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 43010643) is [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCCC(c2nc3ccccc3s2)C1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is SAOMHZAYXYYYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2OS/c21-20(22,23)15-9-7-13(8-10-15)19(26)25-11-3-4-14(12-25)18-24-16-5-1-2-6-17(16)27-18/h1-2,5-10,14H,3-4,11-12H2.
What are the key properties of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 390.43 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 43010643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).