4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

C19H25F3N4O3S — CID 155825644

About 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155825644) has the molecular formula C19H25F3N4O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
• PubChem CID: 155825644
• Molecular Formula: C19H25F3N4O3S
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.16
• IUPAC Name: 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(CN2Cc3cncn3CC(COCC3CC3)C2)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24N4OS.C2HF3O2/c1-13-19-16(11-23-13)7-20-5-15(10-22-9-14-2-3-14)6-21-12-18-4-17(21)8-20;3-2(4,5)1(6)7/h4,11-12,14-15H,2-3,5-10H2,1H3;(H,6,7)
• InChIKey: TVRPQFMBAIZNGZ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155825644) is 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is Cc1nc(CN2Cc3cncn3CC(COCC3CC3)C2)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?

The InChIKey is TVRPQFMBAIZNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.C2HF3O2/c1-13-19-16(11-23-13)7-20-5-15(10-22-9-14-2-3-14)6-21-12-18-4-17(21)8-20;3-2(4,5)1(6)7/h4,11-12,14-15H,2-3,5-10H2,1H3;(H,6,7).

What are the key properties of 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?

4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 446.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).