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

C24H26N4O5S — CID 45174445

IUPACN-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
SMILESCOCCN1C(=O)CC(CC(=O)N(C)Cc2ccc3nsnc3c2)(c2ccccc2OC)C1=O
InChIInChI=1S/C24H26N4O5S/c1-27(15-16-8-9-18-19(12-16)26-34-25-18)21(29)13-24(17-6-4-5-7-20(17)33-3)14-22(30)28(23(24)31)10-11-32-2/h4-9,12H,10-11,13-15H2,1-3H3
InChIKeyXRXUROIHRAKUKF-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.39
Rot. Bonds9

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

N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide (PubChem CID 45174445) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
PubChem CID45174445
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
SMILESCOCCN1C(=O)CC(CC(=O)N(C)Cc2ccc3nsnc3c2)(c2ccccc2OC)C1=O
InChIInChI=1S/C24H26N4O5S/c1-27(15-16-8-9-18-19(12-16)26-34-25-18)21(29)13-24(17-6-4-5-7-20(17)33-3)14-22(30)28(23(24)31)10-11-32-2/h4-9,12H,10-11,13-15H2,1-3H3
InChIKeyXRXUROIHRAKUKF-UHFFFAOYSA-N
XLogP2.39
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S*,4R*)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70754307
Benzo[c][1,2,5]thiadiazol-5-yl(3-(4-methoxyphenyl)pyrrolidin-1-yl)methanone
CID 45555405
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
CID 45189248
N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-(3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide
CID 45251429
(2-methoxyphenyl)methyl (4S)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 118700200
(2-methoxyphenyl)methyl (4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 118700219
(2-Methoxyphenyl)methyl 4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate
CID 145007555
(2-methoxyphenyl)methyl 4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 163938643
N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2S)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
CID 26399881
N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
CID 26399882
6-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2-methoxybenzyl)-1-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one
CID 29150986
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 42371783

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide (CID 45174445) is N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide is COCCN1C(=O)CC(CC(=O)N(C)Cc2ccc3nsnc3c2)(c2ccccc2OC)C1=O.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is XRXUROIHRAKUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-27(15-16-8-9-18-19(12-16)26-34-25-18)21(29)13-24(17-6-4-5-7-20(17)33-3)14-22(30)28(23(24)31)10-11-32-2/h4-9,12H,10-11,13-15H2,1-3H3.
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide?
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 482.56 g/mol, XLogP of 2.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 45174445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).