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

C19H24F6N4O5S — CID 118746541

IUPAC4-[(8-ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1Cc2nccn2CC(COCc2csc(C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4OS.2C2HF3O2/c1-3-18-6-13(7-19-5-4-16-15(19)8-18)9-20-10-14-11-21-12(2)17-14;2*3-2(4,5)1(6)7/h4-5,11,13H,3,6-10H2,1-2H3;2*(H,6,7)
InChIKeyVCRQWNQVAUKUPY-UHFFFAOYSA-N
MW534.48 g/mol
LogP3.58
Rot. Bonds5

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

4-[(8-ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746541) has the molecular formula C19H24F6N4O5S and a molecular weight of 534.48 g/mol. Its IUPAC name is 4-[(8-ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(8-ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746541
Molecular FormulaC19H24F6N4O5S
Molecular Weight534.48 g/mol
Exact Mass534.14
IUPAC Name4-[(8-ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1Cc2nccn2CC(COCc2csc(C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4OS.2C2HF3O2/c1-3-18-6-13(7-19-5-4-16-15(19)8-18)9-20-10-14-11-21-12(2)17-14;2*3-2(4,5)1(6)7/h4-5,11,13H,3,6-10H2,1-2H3;2*(H,6,7)
InChIKeyVCRQWNQVAUKUPY-UHFFFAOYSA-N
XLogP3.58
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(8-ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 118746541) is 4-[(8-ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(8-ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(8-ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is CCN1Cc2nccn2CC(COCc2csc(C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(8-ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VCRQWNQVAUKUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS.2C2HF3O2/c1-3-18-6-13(7-19-5-4-16-15(19)8-18)9-20-10-14-11-21-12(2)17-14;2*3-2(4,5)1(6)7/h4-5,11,13H,3,6-10H2,1-2H3;2*(H,6,7).
What are the key properties of 4-[(8-ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
4-[(8-ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 534.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).