8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C19H22F3N5O2S — CID 118744383

IUPAC8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2Cc3nccn3CC(Cn3cccn3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5S.C2HF3O2/c1-14-3-4-16(23-14)12-20-9-15(11-22-7-2-5-19-22)10-21-8-6-18-17(21)13-20;3-2(4,5)1(6)7/h2-8,15H,9-13H2,1H3;(H,6,7)
InChIKeyAJFCBMLKXGKRFU-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.42
Rot. Bonds4

About 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118744383) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118744383
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC Name8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2Cc3nccn3CC(Cn3cccn3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5S.C2HF3O2/c1-14-3-4-16(23-14)12-20-9-15(11-22-7-2-5-19-22)10-21-8-6-18-17(21)13-20;3-2(4,5)1(6)7/h2-8,15H,9-13H2,1H3;(H,6,7)
InChIKeyAJFCBMLKXGKRFU-UHFFFAOYSA-N
XLogP3.42
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;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

Frequently Asked Questions

What is the IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118744383) is 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is Cc1ccc(CN2Cc3nccn3CC(Cn3cccn3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is AJFCBMLKXGKRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S.C2HF3O2/c1-14-3-4-16(23-14)12-20-9-15(11-22-7-2-5-19-22)10-21-8-6-18-17(21)13-20;3-2(4,5)1(6)7/h2-8,15H,9-13H2,1H3;(H,6,7).
What are the key properties of 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 441.48 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).