N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine

C26H26FN7O2S — CID 171089344

About N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine

N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 171089344) has the molecular formula C26H26FN7O2S and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

• Compound Name: N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
• PubChem CID: 171089344
• Molecular Formula: C26H26FN7O2S
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.19
• IUPAC Name: N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
• SMILES: COc1nn(C)cc1-c1cc(O[C@@H]2CCN(C)C[C@@H]2F)c2c(Nc3ccc4ncsc4c3)ncnc2c1
• InChI: InChI=1S/C26H26FN7O2S/c1-33-7-6-21(18(27)12-33)36-22-9-15(17-11-34(2)32-26(17)35-3)8-20-24(22)25(29-13-28-20)31-16-4-5-19-23(10-16)37-14-30-19/h4-5,8-11,13-14,18,21H,6-7,12H2,1-3H3,(H,28,29,31)/t18-,21+/m0/s1
• InChIKey: QUOPAMLUEHSULV-GHTZIAJQSA-N
• XLogP: 4.81
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?

The IUPAC name of N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine (CID 171089344) is N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine.

What is the SMILES notation for N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?

The canonical SMILES for N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine is COc1nn(C)cc1-c1cc(O[C@@H]2CCN(C)C[C@@H]2F)c2c(Nc3ccc4ncsc4c3)ncnc2c1.

What is the InChIKey of N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?

The InChIKey is QUOPAMLUEHSULV-GHTZIAJQSA-N. The full InChI is InChI=1S/C26H26FN7O2S/c1-33-7-6-21(18(27)12-33)36-22-9-15(17-11-34(2)32-26(17)35-3)8-20-24(22)25(29-13-28-20)31-16-4-5-19-23(10-16)37-14-30-19/h4-5,8-11,13-14,18,21H,6-7,12H2,1-3H3,(H,28,29,31)/t18-,21+/m0/s1.

What are the key properties of N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?

N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 519.61 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 171089344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).