(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide

C24H28N4O3S — CID 55936724

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(c1ccccc1)N1CCCC1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C24H28N4O3S/c29-24(25-17-21(27-14-6-7-15-27)18-9-2-1-3-10-18)20-12-8-16-28(20)23-19-11-4-5-13-22(19)32(30,31)26-23/h1-5,9-11,13,20-21H,6-8,12,14-17H2,(H,25,29)/t20-,21?/m0/s1
InChIKeySUFBCPJAZCROPI-BGERDNNASA-N
MW452.58 g/mol
LogP2.55
Rot. Bonds5

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide (PubChem CID 55936724) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
PubChem CID55936724
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(c1ccccc1)N1CCCC1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C24H28N4O3S/c29-24(25-17-21(27-14-6-7-15-27)18-9-2-1-3-10-18)20-12-8-16-28(20)23-19-11-4-5-13-22(19)32(30,31)26-23/h1-5,9-11,13,20-21H,6-8,12,14-17H2,(H,25,29)/t20-,21?/m0/s1
InChIKeySUFBCPJAZCROPI-BGERDNNASA-N
XLogP2.55
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide
CID 9089978
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-2-carboxamide
CID 55937478
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
CID 55938275
(2S)-N-(2-anilino-2-oxoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55991363
(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
(2R)-N-[2-(cyclopropylamino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide
CID 8963894
methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 55941686
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide
CID 8867921
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119446150
(2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 56578436
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 73146331
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide
CID 41112423

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide (CID 55936724) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide is O=C(NCC(c1ccccc1)N1CCCC1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide?
The InChIKey is SUFBCPJAZCROPI-BGERDNNASA-N. The full InChI is InChI=1S/C24H28N4O3S/c29-24(25-17-21(27-14-6-7-15-27)18-9-2-1-3-10-18)20-12-8-16-28(20)23-19-11-4-5-13-22(19)32(30,31)26-23/h1-5,9-11,13,20-21H,6-8,12,14-17H2,(H,25,29)/t20-,21?/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 2.55, 5 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-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55936724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).