2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-(3-piperidin-1-ylpropyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C36H40FN7O3S2 — CID 155593712

About 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-(3-piperidin-1-ylpropyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-(3-piperidin-1-ylpropyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593712) has the molecular formula C36H40FN7O3S2 and a molecular weight of 701.89 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-(3-piperidin-1-ylpropyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-(3-piperidin-1-ylpropyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 155593712
• Molecular Formula: C36H40FN7O3S2
• Molecular Weight: 701.89 g/mol
• Exact Mass: 701.26
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-(3-piperidin-1-ylpropyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(CCCN3CCCCC3)cc2F)s1
• InChI: InChI=1S/C36H40FN7O3S2/c1-23-25-11-8-20-44(33(25)42-41-32(23)40-35-38-27-12-3-4-13-29(27)48-35)36-39-31(34(45)46)30(49-36)14-9-21-47-28-16-15-24(22-26(28)37)10-7-19-43-17-5-2-6-18-43/h3-4,12-13,15-16,22H,2,5-11,14,17-21H2,1H3,(H,45,46)(H,38,40,41)
• InChIKey: IAODASPDKWVFCV-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.89
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-(3-piperidin-1-ylpropyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-(3-piperidin-1-ylpropyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155593712) is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-(3-piperidin-1-ylpropyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-(3-piperidin-1-ylpropyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-(3-piperidin-1-ylpropyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(CCCN3CCCCC3)cc2F)s1.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-(3-piperidin-1-ylpropyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is IAODASPDKWVFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN7O3S2/c1-23-25-11-8-20-44(33(25)42-41-32(23)40-35-38-27-12-3-4-13-29(27)48-35)36-39-31(34(45)46)30(49-36)14-9-21-47-28-16-15-24(22-26(28)37)10-7-19-43-17-5-2-6-18-43/h3-4,12-13,15-16,22H,2,5-11,14,17-21H2,1H3,(H,45,46)(H,38,40,41).

What are the key properties of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-(3-piperidin-1-ylpropyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-(3-piperidin-1-ylpropyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 701.89 g/mol, XLogP of 7.95, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-(3-piperidin-1-ylpropyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).