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

C22H23F6N5O5S — CID 155842257

IUPAC2-[[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COCC2CN(Cc3nccs3)Cc3nccn3C2)nc1
InChIInChI=1S/C18H21N5OS.2C2HF3O2/c1-2-4-19-16(3-1)14-24-13-15-9-22(12-18-21-6-8-25-18)11-17-20-5-7-23(17)10-15;2*3-2(4,5)1(6)7/h1-8,15H,9-14H2;2*(H,6,7)
InChIKeyWAFHZRABHZGIEI-UHFFFAOYSA-N
MW583.51 g/mol
LogP3.85
Rot. Bonds6

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

2-[[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155842257) has the molecular formula C22H23F6N5O5S and a molecular weight of 583.51 g/mol. Its IUPAC name is 2-[[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155842257
Molecular FormulaC22H23F6N5O5S
Molecular Weight583.51 g/mol
Exact Mass583.13
IUPAC Name2-[[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COCC2CN(Cc3nccs3)Cc3nccn3C2)nc1
InChIInChI=1S/C18H21N5OS.2C2HF3O2/c1-2-4-19-16(3-1)14-24-13-15-9-22(12-18-21-6-8-25-18)11-17-20-5-7-23(17)10-15;2*3-2(4,5)1(6)7/h1-8,15H,9-14H2;2*(H,6,7)
InChIKeyWAFHZRABHZGIEI-UHFFFAOYSA-N
XLogP3.85
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]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 2-[[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155842257) is 2-[[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COCC2CN(Cc3nccs3)Cc3nccn3C2)nc1.
What is the InChIKey of 2-[[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WAFHZRABHZGIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS.2C2HF3O2/c1-2-4-19-16(3-1)14-24-13-15-9-22(12-18-21-6-8-25-18)11-17-20-5-7-23(17)10-15;2*3-2(4,5)1(6)7/h1-8,15H,9-14H2;2*(H,6,7).
What are the key properties of 2-[[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).