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

C17H22N4O4S — CID 97442856

IUPACN-(3-ethoxypropyl)-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCCOCCCNC(=O)c1ncn2c1CN(C)S(=O)(=O)c1ccccc1-2
InChIInChI=1S/C17H22N4O4S/c1-3-25-10-6-9-18-17(22)16-14-11-20(2)26(23,24)15-8-5-4-7-13(15)21(14)12-19-16/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,18,22)
InChIKeyUJJQVZPSEVORMM-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.16
Rot. Bonds6

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

N-(3-ethoxypropyl)-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (PubChem CID 97442856) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
PubChem CID97442856
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN-(3-ethoxypropyl)-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCCOCCCNC(=O)c1ncn2c1CN(C)S(=O)(=O)c1ccccc1-2
InChIInChI=1S/C17H22N4O4S/c1-3-25-10-6-9-18-17(22)16-14-11-20(2)26(23,24)15-8-5-4-7-13(15)21(14)12-19-16/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,18,22)
InChIKeyUJJQVZPSEVORMM-UHFFFAOYSA-N
XLogP1.16
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 98641796
5-(cyclopropylmethyl)-N-(3-methoxypropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97442950
5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 118739539
N-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 98669650
N-[2-(dimethylamino)ethyl]-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97442888
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-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97410659
[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone
CID 155902046
5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid
CID 118741149
5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 134075374
[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
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

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (CID 97442856) is N-(3-ethoxypropyl)-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is CCOCCCNC(=O)c1ncn2c1CN(C)S(=O)(=O)c1ccccc1-2.
What is the InChIKey of N-(3-ethoxypropyl)-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The InChIKey is UJJQVZPSEVORMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-3-25-10-6-9-18-17(22)16-14-11-20(2)26(23,24)15-8-5-4-7-13(15)21(14)12-19-16/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,18,22).
What are the key properties of N-(3-ethoxypropyl)-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
N-(3-ethoxypropyl)-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is sourced from PubChem (CID 97442856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).