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

C21H23N3O4S — CID 55715117

IUPAC1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide
SMILESCOCc1ccccc1NC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C21H23N3O4S/c1-28-14-16-7-2-4-10-18(16)22-21(25)15-8-6-12-24(13-15)20-17-9-3-5-11-19(17)29(26,27)23-20/h2-5,7,9-11,15H,6,8,12-14H2,1H3,(H,22,25)
InChIKeyHZJGZLDSYBWQGT-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.63
Rot. Bonds4

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

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide (PubChem CID 55715117) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide
PubChem CID55715117
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide
SMILESCOCc1ccccc1NC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C21H23N3O4S/c1-28-14-16-7-2-4-10-18(16)22-21(25)15-8-6-12-24(13-15)20-17-9-3-5-11-19(17)29(26,27)23-20/h2-5,7,9-11,15H,6,8,12-14H2,1H3,(H,22,25)
InChIKeyHZJGZLDSYBWQGT-UHFFFAOYSA-N
XLogP2.63
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-ethylsulfonylphenyl)piperidine-3-carboxamide
CID 55613127
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide
CID 41409741
(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)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide
CID 26157695
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 8646503
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 26003104
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-(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
2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 46544703
N-(cyclopentylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55612567

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide (CID 55715117) is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide is COCc1ccccc1NC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is HZJGZLDSYBWQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-28-14-16-7-2-4-10-18(16)22-21(25)15-8-6-12-24(13-15)20-17-9-3-5-11-19(17)29(26,27)23-20/h2-5,7,9-11,15H,6,8,12-14H2,1H3,(H,22,25).
What are the key properties of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide?
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.63, 4 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-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 55715117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).