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

C18H25F3N4O3S — CID 118744930

IUPAC2-methyl-4-[[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCCn3cnc(COC(C)C)c3C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4OS.C2HF3O2/c1-12(2)21-9-15-16-8-19(5-4-6-20(16)11-17-15)7-14-10-22-13(3)18-14;3-2(4,5)1(6)7/h10-12H,4-9H2,1-3H3;(H,6,7)
InChIKeyIYOGOEHJDKXTQI-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.61
Rot. Bonds5

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

2-methyl-4-[[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118744930) has the molecular formula C18H25F3N4O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-methyl-4-[[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-4-[[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118744930
Molecular FormulaC18H25F3N4O3S
Molecular Weight434.48 g/mol
Exact Mass434.16
IUPAC Name2-methyl-4-[[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCCn3cnc(COC(C)C)c3C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4OS.C2HF3O2/c1-12(2)21-9-15-16-8-19(5-4-6-20(16)11-17-15)7-14-10-22-13(3)18-14;3-2(4,5)1(6)7/h10-12H,4-9H2,1-3H3;(H,6,7)
InChIKeyIYOGOEHJDKXTQI-UHFFFAOYSA-N
XLogP3.61
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-4-[[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118744930) is 2-methyl-4-[[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-4-[[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-4-[[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCCn3cnc(COC(C)C)c3C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is IYOGOEHJDKXTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS.C2HF3O2/c1-12(2)21-9-15-16-8-19(5-4-6-20(16)11-17-15)7-14-10-22-13(3)18-14;3-2(4,5)1(6)7/h10-12H,4-9H2,1-3H3;(H,6,7).
What are the key properties of 2-methyl-4-[[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-methyl-4-[[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 434.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).