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

C17H21F3N4O3S — CID 155836251

IUPAC[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cnc2n1CCN(C(=O)c1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4OS.C2HF3O2/c1-17(2)10-13-9-16-14-3-5-18(6-7-19(13)14)15(20)12-4-8-21-11-12;3-2(4,5)1(6)7/h4,8-9,11H,3,5-7,10H2,1-2H3;(H,6,7)
InChIKeyWQYYCALYJSNHRG-UHFFFAOYSA-N
MW418.44 g/mol
LogP2.34
Rot. Bonds3

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

[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155836251) has the molecular formula C17H21F3N4O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;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]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155836251
Molecular FormulaC17H21F3N4O3S
Molecular Weight418.44 g/mol
Exact Mass418.13
IUPAC Name[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cnc2n1CCN(C(=O)c1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4OS.C2HF3O2/c1-17(2)10-13-9-16-14-3-5-18(6-7-19(13)14)15(20)12-4-8-21-11-12;3-2(4,5)1(6)7/h4,8-9,11H,3,5-7,10H2,1-2H3;(H,6,7)
InChIKeyWQYYCALYJSNHRG-UHFFFAOYSA-N
XLogP2.34
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 53588648
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 92567636
12-[(3-Ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92604733
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone
CID 97390178
Thiophen-3-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97467140
N-[2-(2,5-Dimethyl-1H-imidazol-1-YL)ethyl]thiophene-3-carboxamide
CID 124048996
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;hydrochloride
CID 118741643
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
N-[[8-methyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 118743366
N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
CID 118744052
N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 118744182
[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

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]-thiophen-3-ylmethanone;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]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155836251) is [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;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]-thiophen-3-ylmethanone;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]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is CN(C)Cc1cnc2n1CCN(C(=O)c1ccsc1)CC2.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]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WQYYCALYJSNHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS.C2HF3O2/c1-17(2)10-13-9-16-14-3-5-18(6-7-19(13)14)15(20)12-4-8-21-11-12;3-2(4,5)1(6)7/h4,8-9,11H,3,5-7,10H2,1-2H3;(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]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 418.44 g/mol, XLogP of 2.34, 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]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).