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

C16H21F3N4O3S — CID 118743602

IUPAC4-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(Cc2csc(C)n2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4OS.C2HF3O2/c1-11-16-13(10-20-11)7-17-5-12(9-19-2)6-18-4-3-15-14(18)8-17;3-2(4,5)1(6)7/h3-4,10,12H,5-9H2,1-2H3;(H,6,7)
InChIKeyNEOGHLMCKLDGHY-UHFFFAOYSA-N
MW406.43 g/mol
LogP2.56
Rot. Bonds4

About 4-[[6-(methoxymethyl)-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-(methoxymethyl)-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 118743602) has the molecular formula C16H21F3N4O3S and a molecular weight of 406.43 g/mol. Its IUPAC name is 4-[[6-(methoxymethyl)-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-(methoxymethyl)-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 CID118743602
Molecular FormulaC16H21F3N4O3S
Molecular Weight406.43 g/mol
Exact Mass406.13
IUPAC Name4-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(Cc2csc(C)n2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4OS.C2HF3O2/c1-11-16-13(10-20-11)7-17-5-12(9-19-2)6-18-4-3-15-14(18)8-17;3-2(4,5)1(6)7/h3-4,10,12H,5-9H2,1-2H3;(H,6,7)
InChIKeyNEOGHLMCKLDGHY-UHFFFAOYSA-N
XLogP2.56
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[6-(methoxymethyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(methoxymethyl)-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-(methoxymethyl)-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 118743602) is 4-[[6-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-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 COCC1CN(Cc2csc(C)n2)Cc2nccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[6-(methoxymethyl)-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 NEOGHLMCKLDGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS.C2HF3O2/c1-11-16-13(10-20-11)7-17-5-12(9-19-2)6-18-4-3-15-14(18)8-17;3-2(4,5)1(6)7/h3-4,10,12H,5-9H2,1-2H3;(H,6,7).
What are the key properties of 4-[[6-(methoxymethyl)-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-(methoxymethyl)-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 406.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(methoxymethyl)-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 118743602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).