1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide

C22H22F3N3O2S — CID 90611413

IUPAC1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
SMILESCc1ccc2nc(N3CCC(C(=O)NCc4ccccc4OC(F)(F)F)CC3)sc2c1
InChIInChI=1S/C22H22F3N3O2S/c1-14-6-7-17-19(12-14)31-21(27-17)28-10-8-15(9-11-28)20(29)26-13-16-4-2-3-5-18(16)30-22(23,24)25/h2-7,12,15H,8-11,13H2,1H3,(H,26,29)
InChIKeyYJBVICUNDKHCMM-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.04
Rot. Bonds5

About 1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide

1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 90611413) has the molecular formula C22H22F3N3O2S and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
PubChem CID90611413
Molecular FormulaC22H22F3N3O2S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
SMILESCc1ccc2nc(N3CCC(C(=O)NCc4ccccc4OC(F)(F)F)CC3)sc2c1
InChIInChI=1S/C22H22F3N3O2S/c1-14-6-7-17-19(12-14)31-21(27-17)28-10-8-15(9-11-28)20(29)26-13-16-4-2-3-5-18(16)30-22(23,24)25/h2-7,12,15H,8-11,13H2,1H3,(H,26,29)
InChIKeyYJBVICUNDKHCMM-UHFFFAOYSA-N
XLogP5.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide
CID 121128341
N-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 20886703
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide
CID 121128604
1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 4609437
1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(2-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 20886718
N-[(3-chlorophenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 122176207
N-(3,3-diphenylpropyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611269
1-(1,3-benzothiazol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609369
N-[2-(4-fluorophenoxy)ethyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611206
1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 20886642
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 90611479
1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 90520144

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (CID 90611413) is 1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide is Cc1ccc2nc(N3CCC(C(=O)NCc4ccccc4OC(F)(F)F)CC3)sc2c1.
What is the InChIKey of 1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is YJBVICUNDKHCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2S/c1-14-6-7-17-19(12-14)31-21(27-17)28-10-8-15(9-11-28)20(29)26-13-16-4-2-3-5-18(16)30-22(23,24)25/h2-7,12,15H,8-11,13H2,1H3,(H,26,29).
What are the key properties of 1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 90611413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).