4-[[8-(2-methoxyethyl)-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)

C20H26F6N4O6S — CID 118746534

IUPAC4-[[8-(2-methoxyethyl)-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)
SMILESCOCCN1Cc2nccn2CC(COCc2csc(C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2S.2C2HF3O2/c1-13-18-15(12-23-13)11-22-10-14-7-19(5-6-21-2)9-16-17-3-4-20(16)8-14;2*3-2(4,5)1(6)7/h3-4,12,14H,5-11H2,1-2H3;2*(H,6,7)
InChIKeyLAAAKMTVJLEPMW-UHFFFAOYSA-N
MW564.51 g/mol
LogP3.21
Rot. Bonds7

About 4-[[8-(2-methoxyethyl)-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-(2-methoxyethyl)-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 118746534) has the molecular formula C20H26F6N4O6S and a molecular weight of 564.51 g/mol. Its IUPAC name is 4-[[8-(2-methoxyethyl)-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-(2-methoxyethyl)-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 CID118746534
Molecular FormulaC20H26F6N4O6S
Molecular Weight564.51 g/mol
Exact Mass564.15
IUPAC Name4-[[8-(2-methoxyethyl)-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)
SMILESCOCCN1Cc2nccn2CC(COCc2csc(C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2S.2C2HF3O2/c1-13-18-15(12-23-13)11-22-10-14-7-19(5-6-21-2)9-16-17-3-4-20(16)8-14;2*3-2(4,5)1(6)7/h3-4,12,14H,5-11H2,1-2H3;2*(H,6,7)
InChIKeyLAAAKMTVJLEPMW-UHFFFAOYSA-N
XLogP3.21
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[8-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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 118746534) is 4-[[8-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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 COCCN1Cc2nccn2CC(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-(2-methoxyethyl)-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 LAAAKMTVJLEPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S.2C2HF3O2/c1-13-18-15(12-23-13)11-22-10-14-7-19(5-6-21-2)9-16-17-3-4-20(16)8-14;2*3-2(4,5)1(6)7/h3-4,12,14H,5-11H2,1-2H3;2*(H,6,7).
What are the key properties of 4-[[8-(2-methoxyethyl)-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-(2-methoxyethyl)-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 564.51 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(2-methoxyethyl)-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 118746534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).