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

C17H20N4O4S — CID 118739539

IUPAC5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCN1Cc2c(C(=O)NCC3CCCO3)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C17H20N4O4S/c1-20-10-14-16(17(22)18-9-12-5-4-8-25-12)19-11-21(14)13-6-2-3-7-15(13)26(20,23)24/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,18,22)
InChIKeyCOSBBFKOAQZJDV-UHFFFAOYSA-N
MW376.44 g/mol
LogP0.92
Rot. Bonds3

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

5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (PubChem CID 118739539) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide.

Molecular Properties

Compound Name5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
PubChem CID118739539
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCN1Cc2c(C(=O)NCC3CCCO3)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C17H20N4O4S/c1-20-10-14-16(17(22)18-9-12-5-4-8-25-12)19-11-21(14)13-6-2-3-7-15(13)26(20,23)24/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,18,22)
InChIKeyCOSBBFKOAQZJDV-UHFFFAOYSA-N
XLogP0.92
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-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
1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 42692723
5-amino-1-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442535
5-amino-1-(2-ethylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442589
4-methoxy-1-(2-methylphenyl)-6-oxo-N-[[(2S)-oxolan-2-yl]methyl]pyridazine-3-carboxamide
CID 8554482
5-methyl-1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 42818052
2-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 19475536
N-(oxolan-2-ylmethyl)-1H-indazole-3-carboxamide
CID 4877074
N-[[(2R)-oxolan-2-yl]methyl]-1-phenylimidazole-4-carboxamide
CID 100816447
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 124578851
N-[2-(dimethylamino)ethyl]-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97442888

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The IUPAC name of 5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (CID 118739539) is 5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide.
What is the SMILES notation for 5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The canonical SMILES for 5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is CN1Cc2c(C(=O)NCC3CCCO3)ncn2-c2ccccc2S1(=O)=O.
What is the InChIKey of 5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The InChIKey is COSBBFKOAQZJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-20-10-14-16(17(22)18-9-12-5-4-8-25-12)19-11-21(14)13-6-2-3-7-15(13)26(20,23)24/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,18,22).
What are the key properties of 5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is sourced from PubChem (CID 118739539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).