(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H19N3O2S — CID 9351076

IUPAC(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@H]3CC(=O)N(c4ccccc4C)C3)sc2c1
InChIInChI=1S/C20H19N3O2S/c1-12-7-8-15-17(9-12)26-20(21-15)22-19(25)14-10-18(24)23(11-14)16-6-4-3-5-13(16)2/h3-9,14H,10-11H2,1-2H3,(H,21,22,25)/t14-/m0/s1
InChIKeyZHPSUSFQVBQZOW-AWEZNQCLSA-N
MW365.46 g/mol
LogP3.90
Rot. Bonds3

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

(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9351076) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9351076
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@H]3CC(=O)N(c4ccccc4C)C3)sc2c1
InChIInChI=1S/C20H19N3O2S/c1-12-7-8-15-17(9-12)26-20(21-15)22-19(25)14-10-18(24)23(11-14)16-6-4-3-5-13(16)2/h3-9,14H,10-11H2,1-2H3,(H,21,22,25)/t14-/m0/s1
InChIKeyZHPSUSFQVBQZOW-AWEZNQCLSA-N
XLogP3.90
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438143
(3R)-1-(2-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 25374869
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
methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 108767840
1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17081409
(3R)-1-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2089479
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120469
1-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24686356
(3R)-1-(2-fluorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 8570889
1-(4-fluoro-1H-indazol-3-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 90489294
(3R)-1-(4-fluoro-1H-indazol-3-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 99754418

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 9351076) is (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc2nc(NC(=O)[C@H]3CC(=O)N(c4ccccc4C)C3)sc2c1.
What is the InChIKey of (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZHPSUSFQVBQZOW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-12-7-8-15-17(9-12)26-20(21-15)22-19(25)14-10-18(24)23(11-14)16-6-4-3-5-13(16)2/h3-9,14H,10-11H2,1-2H3,(H,21,22,25)/t14-/m0/s1.
What are the key properties of (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 365.46 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9351076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).