(2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide

C22H23ClN4O4S — CID 41088534

IUPAC(2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H23ClN4O4S/c1-14-16(23)8-6-9-17(14)25-20(28)13-24-22(29)18-10-4-5-12-27(18)21-15-7-2-3-11-19(15)32(30,31)26-21/h2-3,6-9,11,18H,4-5,10,12-13H2,1H3,(H,24,29)(H,25,28)/t18-/m1/s1
InChIKeyBZHJUMHWXMIMIY-GOSISDBHSA-N
MW474.97 g/mol
LogP2.71
Rot. Bonds4

About (2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide

(2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide (PubChem CID 41088534) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is (2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide
PubChem CID41088534
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name(2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H23ClN4O4S/c1-14-16(23)8-6-9-17(14)25-20(28)13-24-22(29)18-10-4-5-12-27(18)21-15-7-2-3-11-19(15)32(30,31)26-21/h2-3,6-9,11,18H,4-5,10,12-13H2,1H3,(H,24,29)(H,25,28)/t18-/m1/s1
InChIKeyBZHJUMHWXMIMIY-GOSISDBHSA-N
XLogP2.71
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide
CID 41112423
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CID 55991363
(2R)-N-[2-(cyclopropylamino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide
CID 8963894
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 11936331
(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
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-2-carboxamide
CID 8530631
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide
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(2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 17395544
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
CID 55938275

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide (CID 41088534) is (2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide is Cc1c(Cl)cccc1NC(=O)CNC(=O)[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide?
The InChIKey is BZHJUMHWXMIMIY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-14-16(23)8-6-9-17(14)25-20(28)13-24-22(29)18-10-4-5-12-27(18)21-15-7-2-3-11-19(15)32(30,31)26-21/h2-3,6-9,11,18H,4-5,10,12-13H2,1H3,(H,24,29)(H,25,28)/t18-/m1/s1.
What are the key properties of (2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide?
(2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide has a molecular weight of 474.97 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide is sourced from PubChem (CID 41088534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).