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

C17H22N4O3S — CID 118743750

IUPAC5-methyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCC(C)C(C)NC(=O)c1ncn2c1CN(C)S(=O)(=O)c1ccccc1-2
InChIInChI=1S/C17H22N4O3S/c1-11(2)12(3)19-17(22)16-14-9-20(4)25(23,24)15-8-6-5-7-13(15)21(14)10-18-16/h5-8,10-12H,9H2,1-4H3,(H,19,22)
InChIKeyXTURRABQEZUYLG-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.78
Rot. Bonds3

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

5-methyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (PubChem CID 118743750) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 5-methyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
PubChem CID118743750
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name5-methyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCC(C)C(C)NC(=O)c1ncn2c1CN(C)S(=O)(=O)c1ccccc1-2
InChIInChI=1S/C17H22N4O3S/c1-11(2)12(3)19-17(22)16-14-9-20(4)25(23,24)15-8-6-5-7-13(15)21(14)10-18-16/h5-8,10-12H,9H2,1-4H3,(H,19,22)
InChIKeyXTURRABQEZUYLG-UHFFFAOYSA-N
XLogP1.78
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The IUPAC name of 5-methyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (CID 118743750) is 5-methyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide.
What is the SMILES notation for 5-methyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The canonical SMILES for 5-methyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is CC(C)C(C)NC(=O)c1ncn2c1CN(C)S(=O)(=O)c1ccccc1-2.
What is the InChIKey of 5-methyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The InChIKey is XTURRABQEZUYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-11(2)12(3)19-17(22)16-14-9-20(4)25(23,24)15-8-6-5-7-13(15)21(14)10-18-16/h5-8,10-12H,9H2,1-4H3,(H,19,22).
What are the key properties of 5-methyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
5-methyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is sourced from PubChem (CID 118743750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).