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

C23H23N5O5S — CID 3359055

IUPAC2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(2-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCCOc1ccccc1NC(=O)N1CCCC1C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C23H23N5O5S/c1-2-31-17-8-4-3-6-15(17)24-23(30)28-11-5-7-16(28)20(29)25-22-27-26-21(34-22)14-9-10-18-19(12-14)33-13-32-18/h3-4,6,8-10,12,16H,2,5,7,11,13H2,1H3,(H,24,30)(H,25,27,29)
InChIKeyZFJQWIXCJADZCB-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-(2-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide

2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(2-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 3359055) 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-(2-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(2-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID3359055
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-(2-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCCOc1ccccc1NC(=O)N1CCCC1C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C23H23N5O5S/c1-2-31-17-8-4-3-6-15(17)24-23(30)28-11-5-7-16(28)20(29)25-22-27-26-21(34-22)14-9-10-18-19(12-14)33-13-32-18/h3-4,6,8-10,12,16H,2,5,7,11,13H2,1H3,(H,24,30)(H,25,27,29)
InChIKeyZFJQWIXCJADZCB-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-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 42663266
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
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide
CID 42763245
1-N-(2-methoxyphenyl)-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758057
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
2-N-(1,3-benzodioxol-5-yl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 646276
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide
CID 3447228
2-(1,3-benzodioxol-5-yl)-N-(2-ethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3256733
(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468684

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-(2-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-(2-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide (CID 3359055) is 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(2-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-(2-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-(2-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide is CCOc1ccccc1NC(=O)N1CCCC1C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1.
What is the InChIKey of 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(2-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is ZFJQWIXCJADZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S/c1-2-31-17-8-4-3-6-15(17)24-23(30)28-11-5-7-16(28)20(29)25-22-27-26-21(34-22)14-9-10-18-19(12-14)33-13-32-18/h3-4,6,8-10,12,16H,2,5,7,11,13H2,1H3,(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-(2-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide?
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(2-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-(2-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 3359055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).