(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide

C25H23N3O4S — CID 41409741

IUPAC(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccccc1Oc1ccccc1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C25H23N3O4S/c29-25(26-21-13-5-6-14-22(21)32-19-10-2-1-3-11-19)18-9-8-16-28(17-18)24-20-12-4-7-15-23(20)33(30,31)27-24/h1-7,10-15,18H,8-9,16-17H2,(H,26,29)/t18-/m0/s1
InChIKeyNOUINSIQYHSJEM-SFHVURJKSA-N
MW461.54 g/mol
LogP4.28
Rot. Bonds4

About (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide

(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide (PubChem CID 41409741) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide
PubChem CID41409741
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccccc1Oc1ccccc1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C25H23N3O4S/c29-25(26-21-13-5-6-14-22(21)32-19-10-2-1-3-11-19)18-9-8-16-28(17-18)24-20-12-4-7-15-23(20)33(30,31)27-24/h1-7,10-15,18H,8-9,16-17H2,(H,26,29)/t18-/m0/s1
InChIKeyNOUINSIQYHSJEM-SFHVURJKSA-N
XLogP4.28
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide
CID 26157695
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 46610054
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide
CID 55715117
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide
CID 8897495
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
(3S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 8850280
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-iodophenyl)piperidine-3-carboxamide
CID 43033294
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-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 43033285
N-(4-chloro-2-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 43033293
(3R)-N-(3,5-difluorophenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 26003328

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide (CID 41409741) is (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide is O=C(Nc1ccccc1Oc1ccccc1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide?
The InChIKey is NOUINSIQYHSJEM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23N3O4S/c29-25(26-21-13-5-6-14-22(21)32-19-10-2-1-3-11-19)18-9-8-16-28(17-18)24-20-12-4-7-15-23(20)33(30,31)27-24/h1-7,10-15,18H,8-9,16-17H2,(H,26,29)/t18-/m0/s1.
What are the key properties of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide?
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 41409741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).