2-[[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

C17H23F3N4O3S — CID 118744954

IUPAC2-[[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
SMILESCC(C)OCc1ncn2c1CN(Cc1nccs1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4OS.C2HF3O2/c1-12(2)20-10-13-14-8-18(9-15-16-4-7-21-15)5-3-6-19(14)11-17-13;3-2(4,5)1(6)7/h4,7,11-12H,3,5-6,8-10H2,1-2H3;(H,6,7)
InChIKeyHSHQDTRGIVDTBN-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.30
Rot. Bonds5

About 2-[[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-[[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 118744954) has the molecular formula C17H23F3N4O3S and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-[[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-[[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 CID118744954
Molecular FormulaC17H23F3N4O3S
Molecular Weight420.46 g/mol
Exact Mass420.14
IUPAC Name2-[[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
SMILESCC(C)OCc1ncn2c1CN(Cc1nccs1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4OS.C2HF3O2/c1-12(2)20-10-13-14-8-18(9-15-16-4-7-21-15)5-3-6-19(14)11-17-13;3-2(4,5)1(6)7/h4,7,11-12H,3,5-6,8-10H2,1-2H3;(H,6,7)
InChIKeyHSHQDTRGIVDTBN-UHFFFAOYSA-N
XLogP3.30
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[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-[[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-[[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 118744954) is 2-[[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-[[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-[[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 CC(C)OCc1ncn2c1CN(Cc1nccs1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[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 HSHQDTRGIVDTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS.C2HF3O2/c1-12(2)20-10-13-14-8-18(9-15-16-4-7-21-15)5-3-6-19(14)11-17-13;3-2(4,5)1(6)7/h4,7,11-12H,3,5-6,8-10H2,1-2H3;(H,6,7).
What are the key properties of 2-[[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-[[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 420.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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 118744954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).