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

C22H28F6N4O4S — CID 118746178

IUPAC3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCc3ncc(CN4CCCCC4)n3CC2)cs1
InChIInChI=1S/C18H26N4S.2C2HF3O2/c1-2-6-20(7-3-1)14-17-12-19-18-4-8-21(9-10-22(17)18)13-16-5-11-23-15-16;2*3-2(4,5)1(6)7/h5,11-12,15H,1-4,6-10,13-14H2;2*(H,6,7)
InChIKeyKWCUSBKZRCAFCA-UHFFFAOYSA-N
MW558.55 g/mol
LogP4.26
Rot. Bonds4

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

3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746178) has the molecular formula C22H28F6N4O4S and a molecular weight of 558.55 g/mol. Its IUPAC name is 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746178
Molecular FormulaC22H28F6N4O4S
Molecular Weight558.55 g/mol
Exact Mass558.17
IUPAC Name3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCc3ncc(CN4CCCCC4)n3CC2)cs1
InChIInChI=1S/C18H26N4S.2C2HF3O2/c1-2-6-20(7-3-1)14-17-12-19-18-4-8-21(9-10-22(17)18)13-16-5-11-23-15-16;2*3-2(4,5)1(6)7/h5,11-12,15H,1-4,6-10,13-14H2;2*(H,6,7)
InChIKeyKWCUSBKZRCAFCA-UHFFFAOYSA-N
XLogP4.26
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118746178) is 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCc3ncc(CN4CCCCC4)n3CC2)cs1.
What is the InChIKey of 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KWCUSBKZRCAFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.2C2HF3O2/c1-2-6-20(7-3-1)14-17-12-19-18-4-8-21(9-10-22(17)18)13-16-5-11-23-15-16;2*3-2(4,5)1(6)7/h5,11-12,15H,1-4,6-10,13-14H2;2*(H,6,7).
What are the key properties of 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.55 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).