N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C26H19F3N6O2S — CID 11570110

About N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 11570110) has the molecular formula C26H19F3N6O2S and a molecular weight of 536.54 g/mol. Its IUPAC name is N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 11570110
• Molecular Formula: C26H19F3N6O2S
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.12
• IUPAC Name: N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCc4cccnc4)n3)cccc2s1
• InChI: InChI=1S/C26H19F3N6O2S/c1-15(36)32-25-35-23-20(5-2-6-21(23)38-25)37-22-12-19(17-7-9-18(10-8-17)26(27,28)29)33-24(34-22)31-14-16-4-3-11-30-13-16/h2-13H,14H2,1H3,(H,31,33,34)(H,32,35,36)
• InChIKey: APKRSJMYVDXLSV-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 101.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 11570110) is N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCc4cccnc4)n3)cccc2s1.

What is the InChIKey of N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is APKRSJMYVDXLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2S/c1-15(36)32-25-35-23-20(5-2-6-21(23)38-25)37-22-12-19(17-7-9-18(10-8-17)26(27,28)29)33-24(34-22)31-14-16-4-3-11-30-13-16/h2-13H,14H2,1H3,(H,31,33,34)(H,32,35,36).

What are the key properties of N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 536.54 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 11570110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).