1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one

C21H20N4O2S — CID 155502697

About 1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one

1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one (PubChem CID 155502697) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one
• PubChem CID: 155502697
• Molecular Formula: C21H20N4O2S
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.13
• IUPAC Name: 1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one
• SMILES: Cc1ccc2nc(N3CC(C(=O)N4Cc5cnc(C)cc5C4)CC3=O)sc2c1
• InChI: InChI=1S/C21H20N4O2S/c1-12-3-4-17-18(5-12)28-21(23-17)25-11-15(7-19(25)26)20(27)24-9-14-6-13(2)22-8-16(14)10-24/h3-6,8,15H,7,9-11H2,1-2H3
• InChIKey: VOHFWKIHTCOIHH-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 66.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one?

The IUPAC name of 1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one (CID 155502697) is 1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one.

What is the SMILES notation for 1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one?

The canonical SMILES for 1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one is Cc1ccc2nc(N3CC(C(=O)N4Cc5cnc(C)cc5C4)CC3=O)sc2c1.

What is the InChIKey of 1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one?

The InChIKey is VOHFWKIHTCOIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-12-3-4-17-18(5-12)28-21(23-17)25-11-15(7-19(25)26)20(27)24-9-14-6-13(2)22-8-16(14)10-24/h3-6,8,15H,7,9-11H2,1-2H3.

What are the key properties of 1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one?

1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one has a molecular weight of 392.48 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 155502697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).