(1-methylpiperidin-4-yl) 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate

C28H27FN6O4S — CID 59011248

About (1-methylpiperidin-4-yl) 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate

(1-methylpiperidin-4-yl) 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate (PubChem CID 59011248) has the molecular formula C28H27FN6O4S and a molecular weight of 562.63 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate.

Molecular Properties

• Compound Name: (1-methylpiperidin-4-yl) 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate
• PubChem CID: 59011248
• Molecular Formula: C28H27FN6O4S
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.18
• IUPAC Name: (1-methylpiperidin-4-yl) 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate
• SMILES: COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)OC3CCN(C)CC3)cc1F)CC2
• InChI: InChI=1S/C28H27FN6O4S/c1-34-12-9-18(10-13-34)39-26(36)16-5-8-22(20(29)14-16)35-24-19(23(33-35)17-4-3-11-30-15-17)6-7-21-25(24)40-27(31-21)32-28(37)38-2/h3-5,8,11,14-15,18H,6-7,9-10,12-13H2,1-2H3,(H,31,32,37)
• InChIKey: IJSXBQBMNSSPQA-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate?

The IUPAC name of (1-methylpiperidin-4-yl) 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate (CID 59011248) is (1-methylpiperidin-4-yl) 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate.

What is the SMILES notation for (1-methylpiperidin-4-yl) 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate?

The canonical SMILES for (1-methylpiperidin-4-yl) 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate is COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)OC3CCN(C)CC3)cc1F)CC2.

What is the InChIKey of (1-methylpiperidin-4-yl) 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate?

The InChIKey is IJSXBQBMNSSPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O4S/c1-34-12-9-18(10-13-34)39-26(36)16-5-8-22(20(29)14-16)35-24-19(23(33-35)17-4-3-11-30-15-17)6-7-21-25(24)40-27(31-21)32-28(37)38-2/h3-5,8,11,14-15,18H,6-7,9-10,12-13H2,1-2H3,(H,31,32,37).

What are the key properties of (1-methylpiperidin-4-yl) 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate?

(1-methylpiperidin-4-yl) 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate has a molecular weight of 562.63 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpiperidin-4-yl) 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate is sourced from PubChem (CID 59011248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).