(2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide

C20H22N4O2S — CID 51502980

About (2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide

(2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide (PubChem CID 51502980) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
• PubChem CID: 51502980
• Molecular Formula: C20H22N4O2S
• Molecular Weight: 382.49 g/mol
• Exact Mass: 382.15
• IUPAC Name: (2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
• SMILES: Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)c1
• InChI: InChI=1S/C20H22N4O2S/c1-11-7-12(2)9-14(8-11)26-13(3)19(25)23-20-22-18-15-10-21-24(4)16(15)5-6-17(18)27-20/h7-10,13H,5-6H2,1-4H3,(H,22,23,25)/t13-/m0/s1
• InChIKey: VBZSYSJIJVEURO-ZDUSSCGKSA-N
• XLogP: 3.67
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.49
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide?

The IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide (CID 51502980) is (2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide.

What is the SMILES notation for (2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide?

The canonical SMILES for (2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide is Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)c1.

What is the InChIKey of (2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide?

The InChIKey is VBZSYSJIJVEURO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-11-7-12(2)9-14(8-11)26-13(3)19(25)23-20-22-18-15-10-21-24(4)16(15)5-6-17(18)27-20/h7-10,13H,5-6H2,1-4H3,(H,22,23,25)/t13-/m0/s1.

What are the key properties of (2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide?

(2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide has a molecular weight of 382.49 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide is sourced from PubChem (CID 51502980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).