2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole

C20H18F2N2S — CID 158669564

IUPAC2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole
SMILESC=C(c1ccc(F)cc1F)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H18F2N2S/c1-13(16-7-6-15(21)12-17(16)22)24-10-8-14(9-11-24)20-23-18-4-2-3-5-19(18)25-20/h2-7,12,14H,1,8-11H2
InChIKeyBNBWFJPGNZYPSJ-UHFFFAOYSA-N
MW356.44 g/mol
LogP5.42
Rot. Bonds3

About 2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole

2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole (PubChem CID 158669564) has the molecular formula C20H18F2N2S and a molecular weight of 356.44 g/mol. Its IUPAC name is 2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole
PubChem CID158669564
Molecular FormulaC20H18F2N2S
Molecular Weight356.44 g/mol
Exact Mass356.12
IUPAC Name2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole
SMILESC=C(c1ccc(F)cc1F)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H18F2N2S/c1-13(16-7-6-15(21)12-17(16)22)24-10-8-14(9-11-24)20-23-18-4-2-3-5-19(18)25-20/h2-7,12,14H,1,8-11H2
InChIKeyBNBWFJPGNZYPSJ-UHFFFAOYSA-N
XLogP5.42
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.44
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide
CID 1430435
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone
CID 17499712
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 1430879
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 31790910
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 51291780
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429148
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 21007826
2-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 55456465
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 51148858
2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 40746757

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole (CID 158669564) is 2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole is C=C(c1ccc(F)cc1F)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole?
The InChIKey is BNBWFJPGNZYPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2S/c1-13(16-7-6-15(21)12-17(16)22)24-10-8-14(9-11-24)20-23-18-4-2-3-5-19(18)25-20/h2-7,12,14H,1,8-11H2.
What are the key properties of 2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole?
2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole has a molecular weight of 356.44 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 158669564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).