(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide

C22H22N4O4S — CID 26459207

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc(N2CCCC2=O)c1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H22N4O4S/c27-20-11-5-12-25(20)16-7-3-6-15(14-16)23-22(28)18-9-4-13-26(18)21-17-8-1-2-10-19(17)31(29,30)24-21/h1-3,6-8,10,14,18H,4-5,9,11-13H2,(H,23,28)/t18-/m0/s1
InChIKeyKLDHEZJWJWXORF-SFHVURJKSA-N
MW438.51 g/mol
LogP2.37
Rot. Bonds3

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 26459207) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID26459207
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc(N2CCCC2=O)c1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H22N4O4S/c27-20-11-5-12-25(20)16-7-3-6-15(14-16)23-22(28)18-9-4-13-26(18)21-17-8-1-2-10-19(17)31(29,30)24-21/h1-3,6-8,10,14,18H,4-5,9,11-13H2,(H,23,28)/t18-/m0/s1
InChIKeyKLDHEZJWJWXORF-SFHVURJKSA-N
XLogP2.37
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 9042078
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
1-cyclopentyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 71912128
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide
CID 55935415
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 11935083
N-(2-aminoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 119383070
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CID 7687609
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 51213620
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide
CID 55942486
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 43013826
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119456459
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119446150

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide (CID 26459207) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide is O=C(Nc1cccc(N2CCCC2=O)c1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is KLDHEZJWJWXORF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-20-11-5-12-25(20)16-7-3-6-15(14-16)23-22(28)18-9-4-13-26(18)21-17-8-1-2-10-19(17)31(29,30)24-21/h1-3,6-8,10,14,18H,4-5,9,11-13H2,(H,23,28)/t18-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 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-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 26459207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).