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

C17H22F3N3O3S — CID 155863165

IUPAC6-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(Cc2ccsc2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3OS.C2HF3O2/c1-2-19-11-14-8-17(7-13-3-6-20-12-13)10-15-16-4-5-18(15)9-14;3-2(4,5)1(6)7/h3-6,12,14H,2,7-11H2,1H3;(H,6,7)
InChIKeyFCJXXVWMEXZMJJ-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.25
Rot. Bonds5

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

6-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155863165) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 6-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155863165
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Name6-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(Cc2ccsc2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3OS.C2HF3O2/c1-2-19-11-14-8-17(7-13-3-6-20-12-13)10-15-16-4-5-18(15)9-14;3-2(4,5)1(6)7/h3-6,12,14H,2,7-11H2,1H3;(H,6,7)
InChIKeyFCJXXVWMEXZMJJ-UHFFFAOYSA-N
XLogP3.25
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]acetamide
CID 118741037
N,N-dimethyl-1-[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine
CID 118746952
8-(Thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745164
2-[[8-(Thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
CID 118745471
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
4-[[7-(Thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 118746179
N,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746412
N,N-dimethyl-1-[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746951
N,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]acetamide;2,2,2-trifluoroacetic acid
CID 155825547
N-methyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826740
N-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155830786
6-(Cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155836264

Frequently Asked Questions

What is the IUPAC name of 6-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155863165) is 6-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is CCOCC1CN(Cc2ccsc2)Cc2nccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is FCJXXVWMEXZMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS.C2HF3O2/c1-2-19-11-14-8-17(7-13-3-6-20-12-13)10-15-16-4-5-18(15)9-14;3-2(4,5)1(6)7/h3-6,12,14H,2,7-11H2,1H3;(H,6,7).
What are the key properties of 6-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
6-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 405.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).