1-(4-ethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C23H24N4O4S — CID 6494514

IUPAC1-(4-ethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccc(OC)cc4)s3)CC2=O)cc1
InChIInChI=1S/C23H24N4O4S/c1-3-31-19-10-6-17(7-11-19)27-14-16(13-21(27)28)22(29)24-23-26-25-20(32-23)12-15-4-8-18(30-2)9-5-15/h4-11,16H,3,12-14H2,1-2H3,(H,24,26,29)
InChIKeyWTKPYSJCDQTITQ-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.53
Rot. Bonds8

About 1-(4-ethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-(4-ethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 6494514) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID6494514
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name1-(4-ethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccc(OC)cc4)s3)CC2=O)cc1
InChIInChI=1S/C23H24N4O4S/c1-3-31-19-10-6-17(7-11-19)27-14-16(13-21(27)28)22(29)24-23-26-25-20(32-23)12-15-4-8-18(30-2)9-5-15/h4-11,16H,3,12-14H2,1-2H3,(H,24,26,29)
InChIKeyWTKPYSJCDQTITQ-UHFFFAOYSA-N
XLogP3.53
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-Ethoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (5-ethyl-[1,3,4]thiadiazol-2-yl)-amide
CID 6494528
N-[(2Z)-5-cyclohexyl-1,3,4-thiadiazol-2(3H)-ylidene]-N'-(2-ethoxyphenyl)butanediamide
CID 1394537
N-[(2Z)-5-cyclohexyl-1,3,4-thiadiazol-2(3H)-ylidene]-N'-(4-methoxyphenyl)butanediamide
CID 1402367
N-(5-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2981382
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 3520565
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 4282022
1-(4-ethoxyphenyl)-N-{5-[(2-methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-oxopyrrolidine-3-carboxamide
CID 6494531
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6494533
N-(5-((2-(4-methoxyphenyl)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 12006105
1-(5-Benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2E)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-5-oxopyrrolidine-3-carboxamide
CID 4801271
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6493224

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-ethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 6494514) is 1-(4-ethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-ethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccc(OC)cc4)s3)CC2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WTKPYSJCDQTITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-3-31-19-10-6-17(7-11-19)27-14-16(13-21(27)28)22(29)24-23-26-25-20(32-23)12-15-4-8-18(30-2)9-5-15/h4-11,16H,3,12-14H2,1-2H3,(H,24,26,29).
What are the key properties of 1-(4-ethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-(4-ethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 6494514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).