3-(1,5-dimethylpyrrol-2-yl)-5-[2-(4-thiophen-2-ylcyclohexyl)ethenyl]-1,2,4-oxadiazole

C20H23N3OS — CID 174650110

IUPAC3-(1,5-dimethylpyrrol-2-yl)-5-[2-(4-thiophen-2-ylcyclohexyl)ethenyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C=CC3CCC(c4cccs4)CC3)n2)n1C
InChIInChI=1S/C20H23N3OS/c1-14-5-11-17(23(14)2)20-21-19(24-22-20)12-8-15-6-9-16(10-7-15)18-4-3-13-25-18/h3-5,8,11-13,15-16H,6-7,9-10H2,1-2H3
InChIKeyLDUDDGRPHQBAFF-UHFFFAOYSA-N
MW353.49 g/mol
LogP5.43
Rot. Bonds4

About 3-(1,5-dimethylpyrrol-2-yl)-5-[2-(4-thiophen-2-ylcyclohexyl)ethenyl]-1,2,4-oxadiazole

3-(1,5-dimethylpyrrol-2-yl)-5-[2-(4-thiophen-2-ylcyclohexyl)ethenyl]-1,2,4-oxadiazole (PubChem CID 174650110) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrrol-2-yl)-5-[2-(4-thiophen-2-ylcyclohexyl)ethenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,5-dimethylpyrrol-2-yl)-5-[2-(4-thiophen-2-ylcyclohexyl)ethenyl]-1,2,4-oxadiazole
PubChem CID174650110
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name3-(1,5-dimethylpyrrol-2-yl)-5-[2-(4-thiophen-2-ylcyclohexyl)ethenyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C=CC3CCC(c4cccs4)CC3)n2)n1C
InChIInChI=1S/C20H23N3OS/c1-14-5-11-17(23(14)2)20-21-19(24-22-20)12-8-15-6-9-16(10-7-15)18-4-3-13-25-18/h3-5,8,11-13,15-16H,6-7,9-10H2,1-2H3
InChIKeyLDUDDGRPHQBAFF-UHFFFAOYSA-N
XLogP5.43
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylpyrrol-2-yl)-5-[2-(4-thiophen-2-ylcyclohexyl)ethenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1,5-dimethylpyrrol-2-yl)-5-[2-(4-thiophen-2-ylcyclohexyl)ethenyl]-1,2,4-oxadiazole (CID 174650110) is 3-(1,5-dimethylpyrrol-2-yl)-5-[2-(4-thiophen-2-ylcyclohexyl)ethenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,5-dimethylpyrrol-2-yl)-5-[2-(4-thiophen-2-ylcyclohexyl)ethenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,5-dimethylpyrrol-2-yl)-5-[2-(4-thiophen-2-ylcyclohexyl)ethenyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(C=CC3CCC(c4cccs4)CC3)n2)n1C.
What is the InChIKey of 3-(1,5-dimethylpyrrol-2-yl)-5-[2-(4-thiophen-2-ylcyclohexyl)ethenyl]-1,2,4-oxadiazole?
The InChIKey is LDUDDGRPHQBAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-14-5-11-17(23(14)2)20-21-19(24-22-20)12-8-15-6-9-16(10-7-15)18-4-3-13-25-18/h3-5,8,11-13,15-16H,6-7,9-10H2,1-2H3.
What are the key properties of 3-(1,5-dimethylpyrrol-2-yl)-5-[2-(4-thiophen-2-ylcyclohexyl)ethenyl]-1,2,4-oxadiazole?
3-(1,5-dimethylpyrrol-2-yl)-5-[2-(4-thiophen-2-ylcyclohexyl)ethenyl]-1,2,4-oxadiazole has a molecular weight of 353.49 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylpyrrol-2-yl)-5-[2-(4-thiophen-2-ylcyclohexyl)ethenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 174650110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).