2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C20H18N4O5S — CID 17414181

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C20H18N4O5S/c25-15(13-7-14(21-9-13)19(26)24-5-1-2-6-24)10-30-20-23-22-18(29-20)12-3-4-16-17(8-12)28-11-27-16/h3-4,7-9,21H,1-2,5-6,10-11H2
InChIKeyIAUDLKHRHXCUBW-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.00
Rot. Bonds6

About 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 17414181) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID17414181
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C20H18N4O5S/c25-15(13-7-14(21-9-13)19(26)24-5-1-2-6-24)10-30-20-23-22-18(29-20)12-3-4-16-17(8-12)28-11-27-16/h3-4,7-9,21H,1-2,5-6,10-11H2
InChIKeyIAUDLKHRHXCUBW-UHFFFAOYSA-N
XLogP3.00
TPSA110.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17459420
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 9361777
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 2595432
N'-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetohydrazide
CID 9361749
5-[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one
CID 8023058
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2553663
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7457667
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2595437
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2089178
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2571767
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 646798
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7458019

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 17414181) is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1c[nH]c(C(=O)N2CCCC2)c1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is IAUDLKHRHXCUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c25-15(13-7-14(21-9-13)19(26)24-5-1-2-6-24)10-30-20-23-22-18(29-20)12-3-4-16-17(8-12)28-11-27-16/h3-4,7-9,21H,1-2,5-6,10-11H2.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 426.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 17414181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).