6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C22H22F6N4O5S — CID 118746807

IUPAC6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OCC2CN(Cc3ccsc3)Cc3nccn3C2)c1
InChIInChI=1S/C18H20N4OS.2C2HF3O2/c1-2-17(8-19-4-1)23-13-16-10-21(9-15-3-7-24-14-15)12-18-20-5-6-22(18)11-16;2*3-2(4,5)1(6)7/h1-8,14,16H,9-13H2;2*(H,6,7)
InChIKeyOIKXBOCNHNDTGY-UHFFFAOYSA-N
MW568.50 g/mol
LogP4.32
Rot. Bonds5

About 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746807) has the molecular formula C22H22F6N4O5S and a molecular weight of 568.50 g/mol. Its IUPAC name is 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746807
Molecular FormulaC22H22F6N4O5S
Molecular Weight568.50 g/mol
Exact Mass568.12
IUPAC Name6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OCC2CN(Cc3ccsc3)Cc3nccn3C2)c1
InChIInChI=1S/C18H20N4OS.2C2HF3O2/c1-2-17(8-19-4-1)23-13-16-10-21(9-15-3-7-24-14-15)12-18-20-5-6-22(18)11-16;2*3-2(4,5)1(6)7/h1-8,14,16H,9-13H2;2*(H,6,7)
InChIKeyOIKXBOCNHNDTGY-UHFFFAOYSA-N
XLogP4.32
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 118745951
CID 118745951
CID 118746808
CID 118746808
CID 118743316
CID 118743316
CID 118743324
CID 118743324
CID 118745950
CID 118745950
CID 118746368
CID 118746368
CID 118746606
CID 118746606
CID 118746610
CID 118746610
CID 155824495
CID 155824495
CID 155825402
CID 155825402
CID 155830348
CID 155830348
CID 155830456
CID 155830456

Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118746807) is 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OCC2CN(Cc3ccsc3)Cc3nccn3C2)c1.
What is the InChIKey of 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OIKXBOCNHNDTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS.2C2HF3O2/c1-2-17(8-19-4-1)23-13-16-10-21(9-15-3-7-24-14-15)12-18-20-5-6-22(18)11-16;2*3-2(4,5)1(6)7/h1-8,14,16H,9-13H2;2*(H,6,7).
What are the key properties of 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 568.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).