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

C17H21F3N4O3S — CID 155830498

IUPAC2-[[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(Cc1nccs1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4OS.C2HF3O2/c1-2-7-20-11-13-14-9-18(10-15-16-4-8-21-15)5-3-6-19(14)12-17-13;3-2(4,5)1(6)7/h2,4,8,12H,1,3,5-7,9-11H2;(H,6,7)
InChIKeyUIIWEXCDNKJLCB-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.08
Rot. Bonds6

About 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

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 (PubChem CID 155830498) has the molecular formula C17H21F3N4O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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 CID155830498
Molecular FormulaC17H21F3N4O3S
Molecular Weight418.44 g/mol
Exact Mass418.13
IUPAC Name2-[[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(Cc1nccs1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4OS.C2HF3O2/c1-2-7-20-11-13-14-9-18(10-15-16-4-8-21-15)5-3-6-19(14)12-17-13;3-2(4,5)1(6)7/h2,4,8,12H,1,3,5-7,9-11H2;(H,6,7)
InChIKeyUIIWEXCDNKJLCB-UHFFFAOYSA-N
XLogP3.08
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.08
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOCc1ncn2c1CN(Cc1nccs1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is UIIWEXCDNKJLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS.C2HF3O2/c1-2-7-20-11-13-14-9-18(10-15-16-4-8-21-15)5-3-6-19(14)12-17-13;3-2(4,5)1(6)7/h2,4,8,12H,1,3,5-7,9-11H2;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 418.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155830498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).