(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide

C23H26N4O4S — CID 41112423

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide
SMILESCCc1ccccc1NC(=O)CNC(=O)[C@@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C23H26N4O4S/c1-2-16-9-3-5-11-18(16)25-21(28)15-24-23(29)19-12-7-8-14-27(19)22-17-10-4-6-13-20(17)32(30,31)26-22/h3-6,9-11,13,19H,2,7-8,12,14-15H2,1H3,(H,24,29)(H,25,28)/t19-/m0/s1
InChIKeyGMAFNLOEGZVIER-IBGZPJMESA-N
MW454.55 g/mol
LogP2.31
Rot. Bonds5

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide (PubChem CID 41112423) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide
PubChem CID41112423
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide
SMILESCCc1ccccc1NC(=O)CNC(=O)[C@@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C23H26N4O4S/c1-2-16-9-3-5-11-18(16)25-21(28)15-24-23(29)19-12-7-8-14-27(19)22-17-10-4-6-13-20(17)32(30,31)26-22/h3-6,9-11,13,19H,2,7-8,12,14-15H2,1H3,(H,24,29)(H,25,28)/t19-/m0/s1
InChIKeyGMAFNLOEGZVIER-IBGZPJMESA-N
XLogP2.31
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide
CID 41088534
(2S)-N-(2-anilino-2-oxoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55991363
N-(2-aminoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 119383070
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide
CID 8867921
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 9042078
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
CID 55936724
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 55941686
1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea
CID 9187815
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119446150
(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55938639
cyanomethyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate
CID 11924537

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide (CID 41112423) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide is CCc1ccccc1NC(=O)CNC(=O)[C@@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide?
The InChIKey is GMAFNLOEGZVIER-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-2-16-9-3-5-11-18(16)25-21(28)15-24-23(29)19-12-7-8-14-27(19)22-17-10-4-6-13-20(17)32(30,31)26-22/h3-6,9-11,13,19H,2,7-8,12,14-15H2,1H3,(H,24,29)(H,25,28)/t19-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide is sourced from PubChem (CID 41112423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).