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

C18H23F3N4O3S — CID 155857634

IUPAC2-methyl-4-[[1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESC=CCOCc1ncn2c1CN(Cc1csc(C)n1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4OS.C2HF3O2/c1-3-7-21-10-15-16-9-19(5-4-6-20(16)12-17-15)8-14-11-22-13(2)18-14;3-2(4,5)1(6)7/h3,11-12H,1,4-10H2,2H3;(H,6,7)
InChIKeyRQDYFZXTKBNGSE-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.39
Rot. Bonds6

About 2-methyl-4-[[1-(prop-2-enoxymethyl)-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-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155857634) has the molecular formula C18H23F3N4O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-methyl-4-[[1-(prop-2-enoxymethyl)-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-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155857634
Molecular FormulaC18H23F3N4O3S
Molecular Weight432.47 g/mol
Exact Mass432.14
IUPAC Name2-methyl-4-[[1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESC=CCOCc1ncn2c1CN(Cc1csc(C)n1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4OS.C2HF3O2/c1-3-7-21-10-15-16-9-19(5-4-6-20(16)12-17-15)8-14-11-22-13(2)18-14;3-2(4,5)1(6)7/h3,11-12H,1,4-10H2,2H3;(H,6,7)
InChIKeyRQDYFZXTKBNGSE-UHFFFAOYSA-N
XLogP3.39
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-methyl-4-[[1-(prop-2-enoxymethyl)-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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Related Compounds

2-[[1-(Propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
CID 97381699
2-Methyl-4-[[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
CID 97520028
4-[[1-(Cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole
CID 97520048
4-[[1-(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 118743404
2-[[1-(Cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743406
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
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
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
2-[[1-(Prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155830498
5-[[6-(Cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-4-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155838315
2-[[8-(1,3-Thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 155841443
2-[[8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 155857581

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[1-(prop-2-enoxymethyl)-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-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155857634) is 2-methyl-4-[[1-(prop-2-enoxymethyl)-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-(prop-2-enoxymethyl)-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-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is C=CCOCc1ncn2c1CN(Cc1csc(C)n1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[[1-(prop-2-enoxymethyl)-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 RQDYFZXTKBNGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS.C2HF3O2/c1-3-7-21-10-15-16-9-19(5-4-6-20(16)12-17-15)8-14-11-22-13(2)18-14;3-2(4,5)1(6)7/h3,11-12H,1,4-10H2,2H3;(H,6,7).
What are the key properties of 2-methyl-4-[[1-(prop-2-enoxymethyl)-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-(prop-2-enoxymethyl)-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 432.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[1-(prop-2-enoxymethyl)-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 155857634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).