[6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C19H25F3N4O3S — CID 155826021

IUPAC[6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CC1CN(C(=O)c2cccs2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4OS.C2HF3O2/c1-3-19(4-2)10-14-11-20-8-7-18-16(20)13-21(12-14)17(22)15-6-5-9-23-15;3-2(4,5)1(6)7/h5-9,14H,3-4,10-13H2,1-2H3;(H,6,7)
InChIKeyBHYQJMQHHKDZCW-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.19
Rot. Bonds5

About [6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

[6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155826021) has the molecular formula C19H25F3N4O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is [6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155826021
Molecular FormulaC19H25F3N4O3S
Molecular Weight446.50 g/mol
Exact Mass446.16
IUPAC Name[6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CC1CN(C(=O)c2cccs2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4OS.C2HF3O2/c1-3-19(4-2)10-14-11-20-8-7-18-16(20)13-21(12-14)17(22)15-6-5-9-23-15;3-2(4,5)1(6)7/h5-9,14H,3-4,10-13H2,1-2H3;(H,6,7)
InChIKeyBHYQJMQHHKDZCW-UHFFFAOYSA-N
XLogP3.19
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4-((2-methyl-1H-imidazol-1-yl)methyl)piperidin-1-yl)(thiophen-2-yl)methanone
CID 52992571
[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 53591769
[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone
CID 53591773
2-[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]thiophene-3-carbonitrile
CID 53603042
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone
CID 97390178
[6-(Methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone
CID 118740974
[4-(1-Methyl-2-imidazolyl)-1-piperazinyl](2-thienyl)methanone
CID 25284838
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
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743179
8-(Thiophen-2-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 118743711
[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
(3-Methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 118744805

Frequently Asked Questions

What is the IUPAC name of [6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155826021) is [6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is CCN(CC)CC1CN(C(=O)c2cccs2)Cc2nccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BHYQJMQHHKDZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.C2HF3O2/c1-3-19(4-2)10-14-11-20-8-7-18-16(20)13-21(12-14)17(22)15-6-5-9-23-15;3-2(4,5)1(6)7/h5-9,14H,3-4,10-13H2,1-2H3;(H,6,7).
What are the key properties of [6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).