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

C17H23F3N4O3S — CID 118743607

IUPAC4-[[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(Cc2csc(C)n2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4OS.C2HF3O2/c1-3-20-10-13-6-18(8-14-11-21-12(2)17-14)9-15-16-4-5-19(15)7-13;3-2(4,5)1(6)7/h4-5,11,13H,3,6-10H2,1-2H3;(H,6,7)
InChIKeyXFOCWASFMPYMMC-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.95
Rot. Bonds5

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

4-[[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118743607) has the molecular formula C17H23F3N4O3S and a molecular weight of 420.46 g/mol. Its IUPAC name is 4-[[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118743607
Molecular FormulaC17H23F3N4O3S
Molecular Weight420.46 g/mol
Exact Mass420.14
IUPAC Name4-[[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(Cc2csc(C)n2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4OS.C2HF3O2/c1-3-20-10-13-6-18(8-14-11-21-12(2)17-14)9-15-16-4-5-19(15)7-13;3-2(4,5)1(6)7/h4-5,11,13H,3,6-10H2,1-2H3;(H,6,7)
InChIKeyXFOCWASFMPYMMC-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118743607) is 4-[[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-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-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is CCOCC1CN(Cc2csc(C)n2)Cc2nccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is XFOCWASFMPYMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS.C2HF3O2/c1-3-20-10-13-6-18(8-14-11-21-12(2)17-14)9-15-16-4-5-19(15)7-13;3-2(4,5)1(6)7/h4-5,11,13H,3,6-10H2,1-2H3;(H,6,7).
What are the key properties of 4-[[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
4-[[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 420.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).