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

C18H24N4O3S — CID 118740921

IUPAC5-ethyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCCN1Cc2c(C(=O)NC(C)C(C)C)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C18H24N4O3S/c1-5-21-10-15-17(18(23)20-13(4)12(2)3)19-11-22(15)14-8-6-7-9-16(14)26(21,24)25/h6-9,11-13H,5,10H2,1-4H3,(H,20,23)
InChIKeyVJVRFBRTLWUSBZ-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.17
Rot. Bonds4

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

5-ethyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (PubChem CID 118740921) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 5-ethyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
PubChem CID118740921
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name5-ethyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCCN1Cc2c(C(=O)NC(C)C(C)C)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C18H24N4O3S/c1-5-21-10-15-17(18(23)20-13(4)12(2)3)19-11-22(15)14-8-6-7-9-16(14)26(21,24)25/h6-9,11-13H,5,10H2,1-4H3,(H,20,23)
InChIKeyVJVRFBRTLWUSBZ-UHFFFAOYSA-N
XLogP2.17
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The IUPAC name of 5-ethyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (CID 118740921) is 5-ethyl-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-ethyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is CCN1Cc2c(C(=O)NC(C)C(C)C)ncn2-c2ccccc2S1(=O)=O.
What is the InChIKey of 5-ethyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The InChIKey is VJVRFBRTLWUSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-5-21-10-15-17(18(23)20-13(4)12(2)3)19-11-22(15)14-8-6-7-9-16(14)26(21,24)25/h6-9,11-13H,5,10H2,1-4H3,(H,20,23).
What are the key properties of 5-ethyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
5-ethyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-(3-methylbutan-2-yl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is sourced from PubChem (CID 118740921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).