1-(dimethylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one

C28H31N5OS — CID 58265766

About 1-(dimethylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one

1-(dimethylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one (PubChem CID 58265766) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-(dimethylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
• PubChem CID: 58265766
• Molecular Formula: C28H31N5OS
• Molecular Weight: 485.66 g/mol
• Exact Mass: 485.22
• IUPAC Name: 1-(dimethylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
• SMILES: CCCc1ccc(-c2nn(-c3ccccc3C)c3c2CCc2nc(CC(=O)CN(C)C)sc2-3)cn1
• InChI: InChI=1S/C28H31N5OS/c1-5-8-20-12-11-19(16-29-20)26-22-13-14-23-28(35-25(30-23)15-21(34)17-32(3)4)27(22)33(31-26)24-10-7-6-9-18(24)2/h6-7,9-12,16H,5,8,13-15,17H2,1-4H3
• InChIKey: JNNMLEWFLFHFEZ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.66
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?

The IUPAC name of 1-(dimethylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one (CID 58265766) is 1-(dimethylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one.

What is the SMILES notation for 1-(dimethylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?

The canonical SMILES for 1-(dimethylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one is CCCc1ccc(-c2nn(-c3ccccc3C)c3c2CCc2nc(CC(=O)CN(C)C)sc2-3)cn1.

What is the InChIKey of 1-(dimethylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?

The InChIKey is JNNMLEWFLFHFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5OS/c1-5-8-20-12-11-19(16-29-20)26-22-13-14-23-28(35-25(30-23)15-21(34)17-32(3)4)27(22)33(31-26)24-10-7-6-9-18(24)2/h6-7,9-12,16H,5,8,13-15,17H2,1-4H3.

What are the key properties of 1-(dimethylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?

1-(dimethylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one has a molecular weight of 485.66 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(dimethylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one is sourced from PubChem (CID 58265766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).