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

C23H26N4O3S — CID 41200901

IUPAC(2S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
SMILESO=C(N[C@H]1CCN(Cc2ccccc2)C1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C23H26N4O3S/c28-23(24-18-12-14-26(16-18)15-17-7-2-1-3-8-17)20-10-6-13-27(20)22-19-9-4-5-11-21(19)31(29,30)25-22/h1-5,7-9,11,18,20H,6,10,12-16H2,(H,24,28)/t18-,20-/m0/s1
InChIKeyUWRSMHYKYWQDQM-ICSRJNTNSA-N
MW438.55 g/mol
LogP1.99
Rot. Bonds4

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

(2S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide (PubChem CID 41200901) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
PubChem CID41200901
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name(2S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
SMILESO=C(N[C@H]1CCN(Cc2ccccc2)C1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C23H26N4O3S/c28-23(24-18-12-14-26(16-18)15-17-7-2-1-3-8-17)20-10-6-13-27(20)22-19-9-4-5-11-21(19)31(29,30)25-22/h1-5,7-9,11,18,20H,6,10,12-16H2,(H,24,28)/t18-,20-/m0/s1
InChIKeyUWRSMHYKYWQDQM-ICSRJNTNSA-N
XLogP1.99
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
CID 119450909
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119456459
(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)-N-(2-anilino-2-oxoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55991363
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
CID 55936724
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 31455676
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119446150
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-2-carboxamide
CID 8530631
[2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 11935079
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide
CID 9089978
[2-(cyclopentylamino)-2-oxoethyl] (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate
CID 11924546

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide (CID 41200901) is (2S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide is O=C(N[C@H]1CCN(Cc2ccccc2)C1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is UWRSMHYKYWQDQM-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H26N4O3S/c28-23(24-18-12-14-26(16-18)15-17-7-2-1-3-8-17)20-10-6-13-27(20)22-19-9-4-5-11-21(19)31(29,30)25-22/h1-5,7-9,11,18,20H,6,10,12-16H2,(H,24,28)/t18-,20-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?
(2S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 41200901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).