N-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid

C18H22F3N5O5S — CID 155835604

IUPACN-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)c1ncn2c1CN(C)S(=O)(=O)c1ccccc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O3S.C2HF3O2/c1-19(2)9-8-17-16(22)15-13-10-20(3)25(23,24)14-7-5-4-6-12(14)21(13)11-18-15;3-2(4,5)1(6)7/h4-7,11H,8-10H2,1-3H3,(H,17,22);(H,6,7)
InChIKeyJNBMLRALDGGTKN-UHFFFAOYSA-N
MW477.47 g/mol
LogP0.93
Rot. Bonds4

About N-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155835604) has the molecular formula C18H22F3N5O5S and a molecular weight of 477.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155835604
Molecular FormulaC18H22F3N5O5S
Molecular Weight477.47 g/mol
Exact Mass477.13
IUPAC NameN-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)c1ncn2c1CN(C)S(=O)(=O)c1ccccc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O3S.C2HF3O2/c1-19(2)9-8-17-16(22)15-13-10-20(3)25(23,24)14-7-5-4-6-12(14)21(13)11-18-15;3-2(4,5)1(6)7/h4-7,11H,8-10H2,1-3H3,(H,17,22);(H,6,7)
InChIKeyJNBMLRALDGGTKN-UHFFFAOYSA-N
XLogP0.93
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155868749
N-[2-(dimethylamino)ethyl]-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97442888
N-(3-ethoxypropyl)-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97442856
N-butyl-N,5-dimethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97410656
5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 118739539
methyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid
CID 155856875
2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155869136
N-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 98669650
5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid
CID 118741149
N-[2-(dimethylamino)ethyl]-3-(1-phenylpyrazol-3-yl)indolizine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155850650
5-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-N-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97443064
N-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97410659

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155835604) is N-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CCNC(=O)c1ncn2c1CN(C)S(=O)(=O)c1ccccc1-2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JNBMLRALDGGTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S.C2HF3O2/c1-19(2)9-8-17-16(22)15-13-10-20(3)25(23,24)14-7-5-4-6-12(14)21(13)11-18-15;3-2(4,5)1(6)7/h4-7,11H,8-10H2,1-3H3,(H,17,22);(H,6,7).
What are the key properties of N-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 477.47 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).