N-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

C21H20F3N3O4S2 — CID 31892224

IUPACN-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCOc1cccc2sc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)nc12
InChIInChI=1S/C21H20F3N3O4S2/c1-31-15-6-4-7-16-18(15)25-20(32-16)26-19(28)13-9-11-27(12-10-13)33(29,30)17-8-3-2-5-14(17)21(22,23)24/h2-8,13H,9-12H2,1H3,(H,25,26,28)
InChIKeyCJINWDGPKRSSGB-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.36
Rot. Bonds5

About N-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

N-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 31892224) has the molecular formula C21H20F3N3O4S2 and a molecular weight of 499.54 g/mol. Its IUPAC name is N-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID31892224
Molecular FormulaC21H20F3N3O4S2
Molecular Weight499.54 g/mol
Exact Mass499.08
IUPAC NameN-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCOc1cccc2sc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)nc12
InChIInChI=1S/C21H20F3N3O4S2/c1-31-15-6-4-7-16-18(15)25-20(32-16)26-19(28)13-9-11-27(12-10-13)33(29,30)17-8-3-2-5-14(17)21(22,23)24/h2-8,13H,9-12H2,1H3,(H,25,26,28)
InChIKeyCJINWDGPKRSSGB-UHFFFAOYSA-N
XLogP4.36
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-difluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 31892415
1-(2,2-dimethylpropanoyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 51284534
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 31892479
N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828311
N-(4-methoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43952131
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 121028824
N-(4-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119271366
N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26197093
N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829090
N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828488
methyl 2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate
CID 55876814
N-(2,6-diethylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26880378

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (CID 31892224) is N-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is COc1cccc2sc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)nc12.
What is the InChIKey of N-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is CJINWDGPKRSSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S2/c1-31-15-6-4-7-16-18(15)25-20(32-16)26-19(28)13-9-11-27(12-10-13)33(29,30)17-8-3-2-5-14(17)21(22,23)24/h2-8,13H,9-12H2,1H3,(H,25,26,28).
What are the key properties of N-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
N-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 499.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 31892224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).