1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide

C23H27N3O4S — CID 55901591

IUPAC1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide
SMILESCCCOc1cc(C)ccc1NC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C23H27N3O4S/c1-3-13-30-20-14-16(2)10-11-19(20)24-23(27)17-7-6-12-26(15-17)22-18-8-4-5-9-21(18)31(28,29)25-22/h4-5,8-11,14,17H,3,6-7,12-13,15H2,1-2H3,(H,24,27)
InChIKeyOOXOBRCJJAWRRN-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.58
Rot. Bonds5

About 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide (PubChem CID 55901591) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide
PubChem CID55901591
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide
SMILESCCCOc1cc(C)ccc1NC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C23H27N3O4S/c1-3-13-30-20-14-16(2)10-11-19(20)24-23(27)17-7-6-12-26(15-17)22-18-8-4-5-9-21(18)31(28,29)25-22/h4-5,8-11,14,17H,3,6-7,12-13,15H2,1-2H3,(H,24,27)
InChIKeyOOXOBRCJJAWRRN-UHFFFAOYSA-N
XLogP3.58
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.58
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-hydroxy-4-methylphenyl)piperidine-3-carboxamide
CID 8897495
N-(2-butoxy-5-methoxyphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55675563
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide
CID 26157695
N-(4-chloro-2-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 43033293
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 55405268
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide
CID 41409741
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-(2-ethylsulfonylphenyl)piperidine-3-carboxamide
CID 55613127
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 43033285
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 46610054
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 8646503
N-(2,4-dimethylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 4806541

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide (CID 55901591) is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide is CCCOc1cc(C)ccc1NC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide?
The InChIKey is OOXOBRCJJAWRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-3-13-30-20-14-16(2)10-11-19(20)24-23(27)17-7-6-12-26(15-17)22-18-8-4-5-9-21(18)31(28,29)25-22/h4-5,8-11,14,17H,3,6-7,12-13,15H2,1-2H3,(H,24,27).
What are the key properties of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide?
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 3.58, 5 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-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 55901591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).