5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

C21H22N4O4S — CID 71853289

IUPAC5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CN3CCCC3CC(=O)c3ccco3)s2)cc1
InChIInChI=1S/C21H22N4O4S/c1-28-16-8-6-14(7-9-16)22-20(27)21-24-23-19(30-21)13-25-10-2-4-15(25)12-17(26)18-5-3-11-29-18/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,22,27)
InChIKeyTTZGQUZYFJHRJE-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.63
Rot. Bonds8

About 5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 71853289) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID71853289
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CN3CCCC3CC(=O)c3ccco3)s2)cc1
InChIInChI=1S/C21H22N4O4S/c1-28-16-8-6-14(7-9-16)22-20(27)21-24-23-19(30-21)13-25-10-2-4-15(25)12-17(26)18-5-3-11-29-18/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,22,27)
InChIKeyTTZGQUZYFJHRJE-UHFFFAOYSA-N
XLogP3.63
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 97074896
N-(4-fluorophenyl)-5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 43052579
N-(4-methoxyphenyl)-5-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 86966606
N-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 48941287
N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 86972198
5-[[2-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 75500421
5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55564040
N-(4-methoxyphenyl)-5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55554564
N-(4-methoxyphenyl)-5-[[4-[(2-methoxyphenyl)carbamoyl]piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55682564
tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate
CID 55842814
5-[[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319747
N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 18137854

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 71853289) is 5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CN3CCCC3CC(=O)c3ccco3)s2)cc1.
What is the InChIKey of 5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is TTZGQUZYFJHRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-28-16-8-6-14(7-9-16)22-20(27)21-24-23-19(30-21)13-25-10-2-4-15(25)12-17(26)18-5-3-11-29-18/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,22,27).
What are the key properties of 5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 71853289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).