N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide

C22H23N3O5S — CID 55500749

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
SMILESCC(NC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O5S/c1-14(15-8-9-18-19(11-15)30-13-29-18)23-22(26)16-5-4-10-25(12-16)21-17-6-2-3-7-20(17)31(27,28)24-21/h2-3,6-9,11,14,16H,4-5,10,12-13H2,1H3,(H,23,26)
InChIKeyXUWAIEOQZPGFRX-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.45
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide (PubChem CID 55500749) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
PubChem CID55500749
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
SMILESCC(NC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O5S/c1-14(15-8-9-18-19(11-15)30-13-29-18)23-22(26)16-5-4-10-25(12-16)21-17-6-2-3-7-20(17)31(27,28)24-21/h2-3,6-9,11,14,16H,4-5,10,12-13H2,1H3,(H,23,26)
InChIKeyXUWAIEOQZPGFRX-UHFFFAOYSA-N
XLogP2.45
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide with MolForge

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Related Compounds

(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
N-(2-amino-2-oxo-1-phenylethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55485639
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 51216658
(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-[(1R)-2-morpholin-4-yl-1-phenylethyl]piperidine-3-carboxamide
CID 92515328
(3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 35067743
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 55405268
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646445
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide
CID 8897495
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide
CID 55715117

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide (CID 55500749) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide is CC(NC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?
The InChIKey is XUWAIEOQZPGFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-14(15-8-9-18-19(11-15)30-13-29-18)23-22(26)16-5-4-10-25(12-16)21-17-6-2-3-7-20(17)31(27,28)24-21/h2-3,6-9,11,14,16H,4-5,10,12-13H2,1H3,(H,23,26).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 55500749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).