2-[1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]ethanone

C25H26F3N5O3S — CID 58397673

About 2-[1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]ethanone

2-[1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]ethanone (PubChem CID 58397673) has the molecular formula C25H26F3N5O3S and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-[1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]ethanone
• PubChem CID: 58397673
• Molecular Formula: C25H26F3N5O3S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.17
• IUPAC Name: 2-[1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]ethanone
• SMILES: C[C@@H](O)CN1CCC(CC(=O)c2ccc3c(c2)nc(Nc2nc4ccc(OC(F)(F)F)cc4s2)n3C)C1
• InChI: InChI=1S/C25H26F3N5O3S/c1-14(34)12-33-8-7-15(13-33)9-21(35)16-3-6-20-19(10-16)29-23(32(20)2)31-24-30-18-5-4-17(11-22(18)37-24)36-25(26,27)28/h3-6,10-11,14-15,34H,7-9,12-13H2,1-2H3,(H,29,30,31)/t14-,15?/m1/s1
• InChIKey: SQCGCNHCRBEEHB-GICMACPYSA-N
• XLogP: 5.10
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]ethanone?

The IUPAC name of 2-[1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]ethanone (CID 58397673) is 2-[1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]ethanone.

What is the SMILES notation for 2-[1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]ethanone?

The canonical SMILES for 2-[1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]ethanone is C[C@@H](O)CN1CCC(CC(=O)c2ccc3c(c2)nc(Nc2nc4ccc(OC(F)(F)F)cc4s2)n3C)C1.

What is the InChIKey of 2-[1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]ethanone?

The InChIKey is SQCGCNHCRBEEHB-GICMACPYSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-14(34)12-33-8-7-15(13-33)9-21(35)16-3-6-20-19(10-16)29-23(32(20)2)31-24-30-18-5-4-17(11-22(18)37-24)36-25(26,27)28/h3-6,10-11,14-15,34H,7-9,12-13H2,1-2H3,(H,29,30,31)/t14-,15?/m1/s1.

What are the key properties of 2-[1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]ethanone?

2-[1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]ethanone has a molecular weight of 533.58 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]ethanone is sourced from PubChem (CID 58397673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).