N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

C25H26N4O4S — CID 42371783

IUPACN-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@]2(CC(=O)NCc3ccc4nsnc4c3)CC(=O)N(C3CCCC3)C2=O)cc1
InChIInChI=1S/C25H26N4O4S/c1-33-19-9-7-17(8-10-19)25(14-23(31)29(24(25)32)18-4-2-3-5-18)13-22(30)26-15-16-6-11-20-21(12-16)28-34-27-20/h6-12,18H,2-5,13-15H2,1H3,(H,26,30)/t25-/m1/s1
InChIKeyAJQHZUHMMVQREQ-RUZDIDTESA-N
MW478.57 g/mol
LogP3.35
Rot. Bonds7

About N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (PubChem CID 42371783) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
PubChem CID42371783
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@]2(CC(=O)NCc3ccc4nsnc4c3)CC(=O)N(C3CCCC3)C2=O)cc1
InChIInChI=1S/C25H26N4O4S/c1-33-19-9-7-17(8-10-19)25(14-23(31)29(24(25)32)18-4-2-3-5-18)13-22(30)26-15-16-6-11-20-21(12-16)28-34-27-20/h6-12,18H,2-5,13-15H2,1H3,(H,26,30)/t25-/m1/s1
InChIKeyAJQHZUHMMVQREQ-RUZDIDTESA-N
XLogP3.35
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
1-[2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 153347247
(2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 167175894
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-[(2R)-1-(5,6-dimethylbenzotriazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 16672365
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide
CID 45174445

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (CID 42371783) is N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is COc1ccc([C@@]2(CC(=O)NCc3ccc4nsnc4c3)CC(=O)N(C3CCCC3)C2=O)cc1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
The InChIKey is AJQHZUHMMVQREQ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-33-19-9-7-17(8-10-19)25(14-23(31)29(24(25)32)18-4-2-3-5-18)13-22(30)26-15-16-6-11-20-21(12-16)28-34-27-20/h6-12,18H,2-5,13-15H2,1H3,(H,26,30)/t25-/m1/s1.
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide has a molecular weight of 478.57 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 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-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 42371783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).