8-[(5-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C24H26F6N4O5S — CID 155832691

About 8-[(5-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

8-[(5-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832691) has the molecular formula C24H26F6N4O5S and a molecular weight of 596.55 g/mol. Its IUPAC name is 8-[(5-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(5-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155832691
• Molecular Formula: C24H26F6N4O5S
• Molecular Weight: 596.55 g/mol
• Exact Mass: 596.15
• IUPAC Name: 8-[(5-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2Cc3nccn3CC(COCc3ccccn3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24N4OS.2C2HF3O2/c1-16-5-6-19(26-16)12-23-10-17(11-24-9-8-22-20(24)13-23)14-25-15-18-4-2-3-7-21-18;2*3-2(4,5)1(6)7/h2-9,17H,10-15H2,1H3;2*(H,6,7)
• InChIKey: LJAOBKJWYLUIJK-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.55
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155832691) is 8-[(5-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(5-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(5-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2Cc3nccn3CC(COCc3ccccn3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[(5-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LJAOBKJWYLUIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS.2C2HF3O2/c1-16-5-6-19(26-16)12-23-10-17(11-24-9-8-22-20(24)13-23)14-25-15-18-4-2-3-7-21-18;2*3-2(4,5)1(6)7/h2-9,17H,10-15H2,1H3;2*(H,6,7).

What are the key properties of 8-[(5-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

8-[(5-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 596.55 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(5-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).