N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C21H20N4O3S — CID 6493224

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccccc4)s3)CC2=O)cc1
InChIInChI=1S/C21H20N4O3S/c1-28-17-9-7-16(8-10-17)25-13-15(12-19(25)26)20(27)22-21-24-23-18(29-21)11-14-5-3-2-4-6-14/h2-10,15H,11-13H2,1H3,(H,22,24,27)
InChIKeyUQUIKVBWXCCSAU-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.13
Rot. Bonds6

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 6493224) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID6493224
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccccc4)s3)CC2=O)cc1
InChIInChI=1S/C21H20N4O3S/c1-28-17-9-7-16(8-10-17)25-13-15(12-19(25)26)20(27)22-21-24-23-18(29-21)11-14-5-3-2-4-6-14/h2-10,15H,11-13H2,1H3,(H,22,24,27)
InChIKeyUQUIKVBWXCCSAU-UHFFFAOYSA-N
XLogP3.13
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-((5-(4-Methoxyphenylamino)-1,3,4-thiadiazol-2-yl)methyl)-5,6-diphenyl-1,2,4-triazin-3(2H)-one (4c)
CID 122198622
1-[5-[(4-Fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 1362085
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-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 6494514
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

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 6493224) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccccc4)s3)CC2=O)cc1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UQUIKVBWXCCSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-28-17-9-7-16(8-10-17)25-13-15(12-19(25)26)20(27)22-21-24-23-18(29-21)11-14-5-3-2-4-6-14/h2-10,15H,11-13H2,1H3,(H,22,24,27).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 6493224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).