2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide

C23H23N5O5S — CID 42663266

IUPAC2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCCOc1ccc(NC(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C23H23N5O5S/c1-2-31-16-8-6-15(7-9-16)24-23(30)28-11-3-4-17(28)20(29)25-22-27-26-21(34-22)14-5-10-18-19(12-14)33-13-32-18/h5-10,12,17H,2-4,11,13H2,1H3,(H,24,30)(H,25,27,29)
InChIKeyQVKGOCDAUJCLLM-UHFFFAOYSA-N
MW481.53 g/mol
LogP3.97
Rot. Bonds6

About 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide

2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 42663266) has the molecular formula C23H23N5O5S and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID42663266
Molecular FormulaC23H23N5O5S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC Name2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCCOc1ccc(NC(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C23H23N5O5S/c1-2-31-16-8-6-15(7-9-16)24-23(30)28-11-3-4-17(28)20(29)25-22-27-26-21(34-22)14-5-10-18-19(12-14)33-13-32-18/h5-10,12,17H,2-4,11,13H2,1H3,(H,24,30)(H,25,27,29)
InChIKeyQVKGOCDAUJCLLM-UHFFFAOYSA-N
XLogP3.97
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(2-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 3359055
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(3-ethylphenyl)pyrrolidine-1,2-dicarboxamide
CID 42763284
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide
CID 3974371
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-butylpyrrolidine-1,2-dicarboxamide
CID 3680835
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(3-bromophenyl)pyrrolidine-1,2-dicarboxamide
CID 42663260
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 4558190
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide
CID 42763245
2-N-(4-acetamidophenyl)-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 3230278
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide
CID 3447228
1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 5145787
ethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate
CID 5022333
1-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23607540

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide (CID 42663266) is 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide is CCOc1ccc(NC(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)cc1.
What is the InChIKey of 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is QVKGOCDAUJCLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S/c1-2-31-16-8-6-15(7-9-16)24-23(30)28-11-3-4-17(28)20(29)25-22-27-26-21(34-22)14-5-10-18-19(12-14)33-13-32-18/h5-10,12,17H,2-4,11,13H2,1H3,(H,24,30)(H,25,27,29).
What are the key properties of 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide?
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 481.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 42663266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).