1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butane-1,4-dione

C29H26F3N7O4S — CID 58397579

About 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butane-1,4-dione

1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butane-1,4-dione (PubChem CID 58397579) has the molecular formula C29H26F3N7O4S and a molecular weight of 625.63 g/mol. Its IUPAC name is 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butane-1,4-dione
• PubChem CID: 58397579
• Molecular Formula: C29H26F3N7O4S
• Molecular Weight: 625.63 g/mol
• Exact Mass: 625.17
• IUPAC Name: 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butane-1,4-dione
• SMILES: Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCC(=O)N3CCC(Oc4ncccn4)CC3)ccc21
• InChI: InChI=1S/C29H26F3N7O4S/c1-38-22-6-3-17(23(40)7-8-25(41)39-13-9-18(10-14-39)42-27-33-11-2-12-34-27)15-21(22)35-26(38)37-28-36-20-5-4-19(16-24(20)44-28)43-29(30,31)32/h2-6,11-12,15-16,18H,7-10,13-14H2,1H3,(H,35,36,37)
• InChIKey: UVUZZSICSXFAQB-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 124.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.63
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butane-1,4-dione?

The IUPAC name of 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butane-1,4-dione (CID 58397579) is 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butane-1,4-dione.

What is the SMILES notation for 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butane-1,4-dione?

The canonical SMILES for 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butane-1,4-dione is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCC(=O)N3CCC(Oc4ncccn4)CC3)ccc21.

What is the InChIKey of 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butane-1,4-dione?

The InChIKey is UVUZZSICSXFAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O4S/c1-38-22-6-3-17(23(40)7-8-25(41)39-13-9-18(10-14-39)42-27-33-11-2-12-34-27)15-21(22)35-26(38)37-28-36-20-5-4-19(16-24(20)44-28)43-29(30,31)32/h2-6,11-12,15-16,18H,7-10,13-14H2,1H3,(H,35,36,37).

What are the key properties of 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butane-1,4-dione?

1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butane-1,4-dione has a molecular weight of 625.63 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 58397579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).