N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide

C20H22N6O4S — CID 69419236

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCCO2)C1CC(O)CN1c1nc(-n2ccnc2)ns1
InChIInChI=1S/C20H22N6O4S/c27-14-10-15(26(11-14)20-23-19(24-31-20)25-6-5-21-12-25)18(28)22-4-3-13-1-2-16-17(9-13)30-8-7-29-16/h1-2,5-6,9,12,14-15,27H,3-4,7-8,10-11H2,(H,22,28)
InChIKeySAWBAUWRCNOTTJ-UHFFFAOYSA-N
MW442.50 g/mol
LogP0.79
Rot. Bonds6

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 69419236) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID69419236
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCCO2)C1CC(O)CN1c1nc(-n2ccnc2)ns1
InChIInChI=1S/C20H22N6O4S/c27-14-10-15(26(11-14)20-23-19(24-31-20)25-6-5-21-12-25)18(28)22-4-3-13-1-2-16-17(9-13)30-8-7-29-16/h1-2,5-6,9,12,14-15,27H,3-4,7-8,10-11H2,(H,22,28)
InChIKeySAWBAUWRCNOTTJ-UHFFFAOYSA-N
XLogP0.79
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 5-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylate
CID 58654391
N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide
CID 58654323
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-2-carboxamide
CID 22488699
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide
CID 58654401
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one
CID 58654444
2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
CID 22487617
methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488199
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
CID 11538267
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 22488841
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43120779
benzyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488287
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22488388

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 69419236) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide is O=C(NCCc1ccc2c(c1)OCCO2)C1CC(O)CN1c1nc(-n2ccnc2)ns1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is SAWBAUWRCNOTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c27-14-10-15(26(11-14)20-23-19(24-31-20)25-6-5-21-12-25)18(28)22-4-3-13-1-2-16-17(9-13)30-8-7-29-16/h1-2,5-6,9,12,14-15,27H,3-4,7-8,10-11H2,(H,22,28).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 69419236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).