N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

C22H22N4O4S — CID 45189248

IUPACN-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
SMILESCOc1ccc(C2(CC(=O)N(C)Cc3ccc4nsnc4c3)CC(=O)N(C)C2=O)cc1
InChIInChI=1S/C22H22N4O4S/c1-25(13-14-4-9-17-18(10-14)24-31-23-17)19(27)11-22(12-20(28)26(2)21(22)29)15-5-7-16(30-3)8-6-15/h4-10H,11-13H2,1-3H3
InChIKeySFQXVIXRQFYYHR-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.38
Rot. Bonds6

About N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide (PubChem CID 45189248) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
PubChem CID45189248
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
SMILESCOc1ccc(C2(CC(=O)N(C)Cc3ccc4nsnc4c3)CC(=O)N(C)C2=O)cc1
InChIInChI=1S/C22H22N4O4S/c1-25(13-14-4-9-17-18(10-14)24-31-23-17)19(27)11-22(12-20(28)26(2)21(22)29)15-5-7-16(30-3)8-6-15/h4-10H,11-13H2,1-3H3
InChIKeySFQXVIXRQFYYHR-UHFFFAOYSA-N
XLogP2.38
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 24793094
2,1,3-Benzoselenadiazol-5-yl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 145992308
Benzo[c][1,2,5]thiadiazol-5-yl(3-(4-methoxyphenyl)pyrrolidin-1-yl)methanone
CID 45555405
N-(2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 71782034
N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide
CID 45175184
(1R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 99927182
N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide
CID 100692326
N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
CID 42440976
N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
CID 42440979
(3S,4R)-1-(2,1,3-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668464
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide
CID 45174445
6-(2,1,3-Benzothiadiazol-5-ylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
CID 45189654

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide (CID 45189248) is N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide is COc1ccc(C2(CC(=O)N(C)Cc3ccc4nsnc4c3)CC(=O)N(C)C2=O)cc1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is SFQXVIXRQFYYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-25(13-14-4-9-17-18(10-14)24-31-23-17)19(27)11-22(12-20(28)26(2)21(22)29)15-5-7-16(30-3)8-6-15/h4-10H,11-13H2,1-3H3.
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide?
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 438.51 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 45189248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).