1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone

C22H21F4N3OS — CID 87954817

IUPAC1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone
SMILES[H]/N=c1\sc2cc(C(F)(F)F)ccc2n1CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21F4N3OS/c23-17-4-1-15(2-5-17)19(30)13-28-9-7-14(8-10-28)12-29-18-6-3-16(22(24,25)26)11-20(18)31-21(29)27/h1-6,11,14,27H,7-10,12-13H2/b27-21-
InChIKeyISLXJJLZINYWBO-MEFGMAGPSA-N
MW451.49 g/mol
LogP4.94
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone

1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 87954817) has the molecular formula C22H21F4N3OS and a molecular weight of 451.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone
PubChem CID87954817
Molecular FormulaC22H21F4N3OS
Molecular Weight451.49 g/mol
Exact Mass451.13
IUPAC Name1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone
SMILES[H]/N=c1\sc2cc(C(F)(F)F)ccc2n1CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21F4N3OS/c23-17-4-1-15(2-5-17)19(30)13-28-9-7-14(8-10-28)12-29-18-6-3-16(22(24,25)26)11-20(18)31-21(29)27/h1-6,11,14,27H,7-10,12-13H2/b27-21-
InChIKeyISLXJJLZINYWBO-MEFGMAGPSA-N
XLogP4.94
TPSA49.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone (CID 87954817) is 1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone is [H]/N=c1\sc2cc(C(F)(F)F)ccc2n1CC1CCN(CC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is ISLXJJLZINYWBO-MEFGMAGPSA-N. The full InChI is InChI=1S/C22H21F4N3OS/c23-17-4-1-15(2-5-17)19(30)13-28-9-7-14(8-10-28)12-29-18-6-3-16(22(24,25)26)11-20(18)31-21(29)27/h1-6,11,14,27H,7-10,12-13H2/b27-21-.
What are the key properties of 1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone?
1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 451.49 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 87954817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).