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

C20H23F3N4O6S — CID 171672962

IUPAC5-ethyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1Cc2c(C(=O)NCC3CCCO3)ncn2-c2ccccc2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O4S.C2HF3O2/c1-2-21-11-15-17(18(23)19-10-13-6-5-9-26-13)20-12-22(15)14-7-3-4-8-16(14)27(21,24)25;3-2(4,5)1(6)7/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,19,23);(H,6,7)
InChIKeyRPAXAQNAQMGIPV-UHFFFAOYSA-N
MW504.49 g/mol
LogP1.94
Rot. Bonds4

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

5-ethyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171672962) has the molecular formula C20H23F3N4O6S and a molecular weight of 504.49 g/mol. Its IUPAC name is 5-ethyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-ethyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171672962
Molecular FormulaC20H23F3N4O6S
Molecular Weight504.49 g/mol
Exact Mass504.13
IUPAC Name5-ethyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1Cc2c(C(=O)NCC3CCCO3)ncn2-c2ccccc2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O4S.C2HF3O2/c1-2-21-11-15-17(18(23)19-10-13-6-5-9-26-13)20-12-22(15)14-7-3-4-8-16(14)27(21,24)25;3-2(4,5)1(6)7/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,19,23);(H,6,7)
InChIKeyRPAXAQNAQMGIPV-UHFFFAOYSA-N
XLogP1.94
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 134075374
5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 118739539
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
5-amino-1-(2-ethylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442589
N-[2-(dimethylamino)ethyl]-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97442888
5-amino-1-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442535
1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 42692723
N-[[(2R)-oxolan-2-yl]methyl]-1-phenylimidazole-4-carboxamide
CID 100816447
1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 95303432
1-(3-fluoro-2-methylphenyl)-5-methyl-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 53333415
[3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone
CID 131661663
5-methyl-1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 42818052

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-ethyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 171672962) is 5-ethyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-ethyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-ethyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid is CCN1Cc2c(C(=O)NCC3CCCO3)ncn2-c2ccccc2S1(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-ethyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RPAXAQNAQMGIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S.C2HF3O2/c1-2-21-11-15-17(18(23)19-10-13-6-5-9-26-13)20-12-22(15)14-7-3-4-8-16(14)27(21,24)25;3-2(4,5)1(6)7/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,19,23);(H,6,7).
What are the key properties of 5-ethyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-ethyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 504.49 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171672962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).