N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C21H21N3O4S — CID 24600011

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc2nc(NC(=O)C3CC(=O)N(c4ccc(C)cc4)C3)sc2cc1OC
InChIInChI=1S/C21H21N3O4S/c1-12-4-6-14(7-5-12)24-11-13(8-19(24)25)20(26)23-21-22-15-9-16(27-2)17(28-3)10-18(15)29-21/h4-7,9-10,13H,8,11H2,1-3H3,(H,22,23,26)
InChIKeyXQDONKNJEZKUDF-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.61
Rot. Bonds5

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 24600011) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID24600011
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc2nc(NC(=O)C3CC(=O)N(c4ccc(C)cc4)C3)sc2cc1OC
InChIInChI=1S/C21H21N3O4S/c1-12-4-6-14(7-5-12)24-11-13(8-19(24)25)20(26)23-21-22-15-9-16(27-2)17(28-3)10-18(15)29-21/h4-7,9-10,13H,8,11H2,1-3H3,(H,22,23,26)
InChIKeyXQDONKNJEZKUDF-UHFFFAOYSA-N
XLogP3.61
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxy-5-methylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17191964
1-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17310627
(3R)-1-(2-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 25374869
1-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17310626
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46578340
1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6494505
ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739197
(3S)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7033758
1-(4-methoxyphenyl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17204156
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2567773
propan-2-yl 4-methyl-2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 108793659
(3R)-1-(4-methoxyphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 974529

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 24600011) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is COc1cc2nc(NC(=O)C3CC(=O)N(c4ccc(C)cc4)C3)sc2cc1OC.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XQDONKNJEZKUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-12-4-6-14(7-5-12)24-11-13(8-19(24)25)20(26)23-21-22-15-9-16(27-2)17(28-3)10-18(15)29-21/h4-7,9-10,13H,8,11H2,1-3H3,(H,22,23,26).
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 24600011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).