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

C27H27N3O4S — CID 55903103

IUPAC1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccc(COc2ccccc2)c1)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C27H27N3O4S/c31-27(28-17-20-8-6-9-21(16-20)19-34-23-11-2-1-3-12-23)22-10-7-15-30(18-22)26-24-13-4-5-14-25(24)35(32,33)29-26/h1-6,8-9,11-14,16,22H,7,10,15,17-19H2,(H,28,31)
InChIKeyGMBOTKMWIIJUSY-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.74
Rot. Bonds6

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

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 55903103) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID55903103
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccc(COc2ccccc2)c1)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C27H27N3O4S/c31-27(28-17-20-8-6-9-21(16-20)19-34-23-11-2-1-3-12-23)22-10-7-15-30(18-22)26-24-13-4-5-14-25(24)35(32,33)29-26/h1-6,8-9,11-14,16,22H,7,10,15,17-19H2,(H,28,31)
InChIKeyGMBOTKMWIIJUSY-UHFFFAOYSA-N
XLogP3.74
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 35009035
(3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646436
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 51216658
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 43033285
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 26007684
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 26007682
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 46610054
(3S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 8850280
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide
CID 41409741
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 56576793
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 27515044

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide (CID 55903103) is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide is O=C(NCc1cccc(COc2ccccc2)c1)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is GMBOTKMWIIJUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c31-27(28-17-20-8-6-9-21(16-20)19-34-23-11-2-1-3-12-23)22-10-7-15-30(18-22)26-24-13-4-5-14-25(24)35(32,33)29-26/h1-6,8-9,11-14,16,22H,7,10,15,17-19H2,(H,28,31).
What are the key properties of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide?
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 55903103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).