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

C22H28F6N4O4S — CID 155830958

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

8-[(5-methylthiophen-2-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830958) has the molecular formula C22H28F6N4O4S and a molecular weight of 558.55 g/mol. Its IUPAC name is 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155830958
• Molecular Formula: C22H28F6N4O4S
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.17
• IUPAC Name: 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2Cc3nccn3CC(CN3CCCC3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N4S.2C2HF3O2/c1-15-4-5-17(23-15)13-21-11-16(10-20-7-2-3-8-20)12-22-9-6-19-18(22)14-21;2*3-2(4,5)1(6)7/h4-6,9,16H,2-3,7-8,10-14H2,1H3;2*(H,6,7)
• InChIKey: GTRPVSZMNAAKAZ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 98.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155830958) is 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2Cc3nccn3CC(CN3CCCC3)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-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GTRPVSZMNAAKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.2C2HF3O2/c1-15-4-5-17(23-15)13-21-11-16(10-20-7-2-3-8-20)12-22-9-6-19-18(22)14-21;2*3-2(4,5)1(6)7/h4-6,9,16H,2-3,7-8,10-14H2,1H3;2*(H,6,7).

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

8-[(5-methylthiophen-2-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.55 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).