(3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide

C20H19N3O2S2 — CID 2466486

IUPAC(3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1nc2ccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cc2s1
InChIInChI=1S/C20H19N3O2S2/c1-26-20-22-16-8-7-15(10-17(16)27-20)21-19(25)14-9-18(24)23(12-14)11-13-5-3-2-4-6-13/h2-8,10,14H,9,11-12H2,1H3,(H,21,25)/t14-/m1/s1
InChIKeyBLSJURRETVMTOL-CQSZACIVSA-N
MW397.53 g/mol
LogP4.01
Rot. Bonds5

About (3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide

(3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 2466486) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is (3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID2466486
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name(3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1nc2ccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cc2s1
InChIInChI=1S/C20H19N3O2S2/c1-26-20-22-16-8-7-15(10-17(16)27-20)21-19(25)14-9-18(24)23(12-14)11-13-5-3-2-4-6-13/h2-8,10,14H,9,11-12H2,1H3,(H,21,25)/t14-/m1/s1
InChIKeyBLSJURRETVMTOL-CQSZACIVSA-N
XLogP4.01
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2089479
1-benzyl-N-(2-ethyl-1,3-benzothiazol-6-yl)-6-oxopiperidine-3-carboxamide
CID 166383917
(3R)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 8882783
(3R)-1-benzyl-N-(4-bromo-3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529257
1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide
CID 5193439
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
CID 672510
1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 108760829
(3R)-1-[(4-fluorophenyl)methyl]-N-(2-methylquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 6976213
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702575
1-benzyl-N-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 4811389
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 55150236
N-(3,4-dichlorophenyl)-1-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183358

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 2466486) is (3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide is CSc1nc2ccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cc2s1.
What is the InChIKey of (3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BLSJURRETVMTOL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-26-20-22-16-8-7-15(10-17(16)27-20)21-19(25)14-9-18(24)23(12-14)11-13-5-3-2-4-6-13/h2-8,10,14H,9,11-12H2,1H3,(H,21,25)/t14-/m1/s1.
What are the key properties of (3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide?
(3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 397.53 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 2466486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).