[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

C18H23F3N4O3S — CID 118744804

IUPAC[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CCc2ncc(CN(C)C)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4OS.C2HF3O2/c1-12-5-9-22-15(12)16(21)19-6-4-14-17-10-13(11-18(2)3)20(14)8-7-19;3-2(4,5)1(6)7/h5,9-10H,4,6-8,11H2,1-3H3;(H,6,7)
InChIKeyRIWFLXHRMCCFTG-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.65
Rot. Bonds3

About [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118744804) has the molecular formula C18H23F3N4O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118744804
Molecular FormulaC18H23F3N4O3S
Molecular Weight432.47 g/mol
Exact Mass432.14
IUPAC Name[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CCc2ncc(CN(C)C)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4OS.C2HF3O2/c1-12-5-9-22-15(12)16(21)19-6-4-14-17-10-13(11-18(2)3)20(14)8-7-19;3-2(4,5)1(6)7/h5,9-10H,4,6-8,11H2,1-3H3;(H,6,7)
InChIKeyRIWFLXHRMCCFTG-UHFFFAOYSA-N
XLogP2.65
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 53591769
12-[(2,3-Dimethylimidazol-4-yl)methyl]-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92409831
5-Methyl-12-[(3-methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92424580
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone
CID 97390178
1-[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone
CID 97466952
(3-Methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97467011
(3-Methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97467107
N-(2-{1-[(4-Fluorophenyl)methyl]-5-methyl-1H-imidazol-2-YL}ethyl)thiophene-2-carboxamide
CID 124078836
N-[2-(2-cyclobutyl-5-methylimidazol-1-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 124039621
12-[(2,3-Dimethylimidazol-4-yl)methyl]-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride
CID 118741957
1-[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 118742495
1-[8-methyl-3-[[methyl(propan-2-yl)amino]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118743049

Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 118744804) is [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccsc1C(=O)N1CCc2ncc(CN(C)C)n2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is RIWFLXHRMCCFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS.C2HF3O2/c1-12-5-9-22-15(12)16(21)19-6-4-14-17-10-13(11-18(2)3)20(14)8-7-19;3-2(4,5)1(6)7/h5,9-10H,4,6-8,11H2,1-3H3;(H,6,7).
What are the key properties of [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 432.47 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).