(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide

C21H20F3N3O4S — CID 26157695

IUPAC(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccccc1OCC(F)(F)F)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)13-31-17-9-3-2-8-16(17)25-20(28)14-6-5-11-27(12-14)19-15-7-1-4-10-18(15)32(29,30)26-19/h1-4,7-10,14H,5-6,11-13H2,(H,25,28)/t14-/m1/s1
InChIKeyOMQJWFSCLHICGC-CQSZACIVSA-N
MW467.47 g/mol
LogP3.43
Rot. Bonds4

About (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide

(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide (PubChem CID 26157695) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide
PubChem CID26157695
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccccc1OCC(F)(F)F)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)13-31-17-9-3-2-8-16(17)25-20(28)14-6-5-11-27(12-14)19-15-7-1-4-10-18(15)32(29,30)26-19/h1-4,7-10,14H,5-6,11-13H2,(H,25,28)/t14-/m1/s1
InChIKeyOMQJWFSCLHICGC-CQSZACIVSA-N
XLogP3.43
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide
CID 41409741
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CID 46610054
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide
CID 55715117
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide
CID 55901591
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 43013826
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide
CID 55613127
N-(2-butoxy-5-methoxyphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55675563
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide
CID 8897495
(3R)-N-(3,5-difluorophenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 26003328
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 43033285
N-(cyclopentylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55612567
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 8646507

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide (CID 26157695) is (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide is O=C(Nc1ccccc1OCC(F)(F)F)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide?
The InChIKey is OMQJWFSCLHICGC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c22-21(23,24)13-31-17-9-3-2-8-16(17)25-20(28)14-6-5-11-27(12-14)19-15-7-1-4-10-18(15)32(29,30)26-19/h1-4,7-10,14H,5-6,11-13H2,(H,25,28)/t14-/m1/s1.
What are the key properties of (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide?
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide has a molecular weight of 467.47 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 26157695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).