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

C26H26F3N5O4S — CID 58397638

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

1-[4-(hydroxymethyl)piperidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione (PubChem CID 58397638) has the molecular formula C26H26F3N5O4S and a molecular weight of 561.59 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)piperidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-(hydroxymethyl)piperidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione
• PubChem CID: 58397638
• Molecular Formula: C26H26F3N5O4S
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.17
• IUPAC Name: 1-[4-(hydroxymethyl)piperidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione
• SMILES: Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCC(=O)N3CCC(CO)CC3)ccc21
• InChI: InChI=1S/C26H26F3N5O4S/c1-33-20-5-2-16(21(36)6-7-23(37)34-10-8-15(14-35)9-11-34)12-19(20)30-24(33)32-25-31-18-4-3-17(13-22(18)39-25)38-26(27,28)29/h2-5,12-13,15,35H,6-11,14H2,1H3,(H,30,31,32)
• InChIKey: PMIHBIMGSAYJDJ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-(hydroxymethyl)piperidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione (CID 58397638) is 1-[4-(hydroxymethyl)piperidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione.

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

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

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

The InChIKey is PMIHBIMGSAYJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4S/c1-33-20-5-2-16(21(36)6-7-23(37)34-10-8-15(14-35)9-11-34)12-19(20)30-24(33)32-25-31-18-4-3-17(13-22(18)39-25)38-26(27,28)29/h2-5,12-13,15,35H,6-11,14H2,1H3,(H,30,31,32).

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

1-[4-(hydroxymethyl)piperidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione has a molecular weight of 561.59 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(hydroxymethyl)piperidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione is sourced from PubChem (CID 58397638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).