5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole

C19H19N3O3S — CID 51223862

IUPAC5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESc1cc(-c2noc(CN3CCCC3c3ccc4c(c3)OCCO4)n2)cs1
InChIInChI=1S/C19H19N3O3S/c1-2-15(13-3-4-16-17(10-13)24-8-7-23-16)22(6-1)11-18-20-19(21-25-18)14-5-9-26-12-14/h3-5,9-10,12,15H,1-2,6-8,11H2
InChIKeyVRQPZPKGSYXCFZ-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.91
Rot. Bonds4

About 5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole

5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 51223862) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
PubChem CID51223862
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESc1cc(-c2noc(CN3CCCC3c3ccc4c(c3)OCCO4)n2)cs1
InChIInChI=1S/C19H19N3O3S/c1-2-15(13-3-4-16-17(10-13)24-8-7-23-16)22(6-1)11-18-20-19(21-25-18)14-5-9-26-12-14/h3-5,9-10,12,15H,1-2,6-8,11H2
InChIKeyVRQPZPKGSYXCFZ-UHFFFAOYSA-N
XLogP3.91
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 41137505
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 9453226
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 41037512
N,N-dimethyl-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 71943818
1-[(2R)-2-[(2S)-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95319673
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 39996995
3-methyl-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxylic acid
CID 107072199
1-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl]ethanamine
CID 63255943
methyl (2R)-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxylate
CID 79835245
3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole
CID 127279165
2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 47521726
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934740

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole (CID 51223862) is 5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole is c1cc(-c2noc(CN3CCCC3c3ccc4c(c3)OCCO4)n2)cs1.
What is the InChIKey of 5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The InChIKey is VRQPZPKGSYXCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-2-15(13-3-4-16-17(10-13)24-8-7-23-16)22(6-1)11-18-20-19(21-25-18)14-5-9-26-12-14/h3-5,9-10,12,15H,1-2,6-8,11H2.
What are the key properties of 5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 369.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 51223862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).