2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one

C24H28N2O4S — CID 60527132

IUPAC2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCN1C(=O)c2ccc(C(=O)N3CCC(CCc4ccc(C)cc4)CC3)cc2S1(=O)=O
InChIInChI=1S/C24H28N2O4S/c1-3-26-24(28)21-11-10-20(16-22(21)31(26,29)30)23(27)25-14-12-19(13-15-25)9-8-18-6-4-17(2)5-7-18/h4-7,10-11,16,19H,3,8-9,12-15H2,1-2H3
InChIKeyILYXEIOQTFLBAV-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.64
Rot. Bonds5

About 2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 60527132) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID60527132
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCN1C(=O)c2ccc(C(=O)N3CCC(CCc4ccc(C)cc4)CC3)cc2S1(=O)=O
InChIInChI=1S/C24H28N2O4S/c1-3-26-24(28)21-11-10-20(16-22(21)31(26,29)30)23(27)25-14-12-19(13-15-25)9-8-18-6-4-17(2)5-7-18/h4-7,10-11,16,19H,3,8-9,12-15H2,1-2H3
InChIKeyILYXEIOQTFLBAV-UHFFFAOYSA-N
XLogP3.64
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Related Compounds

2-methyl-5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]isoindole-1,3-dione
CID 46679856
2-ethyl-6-(2-ethylpiperidine-1-carbonyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 87023575
(3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 36608433
5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione
CID 24586303
[4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]phenyl]methylurea
CID 25492389
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 46669710
N-[4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 24567090
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 24571460
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 36608437
[(1S,2S)-2-methylcyclopropyl]-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 51928092
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
[(1R,2S)-2-methylcyclopropyl]-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 51928091

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 60527132) is 2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one is CCN1C(=O)c2ccc(C(=O)N3CCC(CCc4ccc(C)cc4)CC3)cc2S1(=O)=O.
What is the InChIKey of 2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is ILYXEIOQTFLBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-3-26-24(28)21-11-10-20(16-22(21)31(26,29)30)23(27)25-14-12-19(13-15-25)9-8-18-6-4-17(2)5-7-18/h4-7,10-11,16,19H,3,8-9,12-15H2,1-2H3.
What are the key properties of 2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 440.57 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 60527132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).