2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole

C22H18N2O3S — CID 19542453

IUPAC2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCOc1ccc(/C=C\c2nnc(-c3cccs3)o2)cc1COc1ccccc1
InChIInChI=1S/C22H18N2O3S/c1-25-19-11-9-16(14-17(19)15-26-18-6-3-2-4-7-18)10-12-21-23-24-22(27-21)20-8-5-13-28-20/h2-14H,15H2,1H3/b12-10-
InChIKeyKGWLEWUOWVACTR-BENRWUELSA-N
MW390.46 g/mol
LogP5.56
Rot. Bonds7

About 2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole

2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 19542453) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID19542453
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCOc1ccc(/C=C\c2nnc(-c3cccs3)o2)cc1COc1ccccc1
InChIInChI=1S/C22H18N2O3S/c1-25-19-11-9-16(14-17(19)15-26-18-6-3-2-4-7-18)10-12-21-23-24-22(27-21)20-8-5-13-28-20/h2-14H,15H2,1H3/b12-10-
InChIKeyKGWLEWUOWVACTR-BENRWUELSA-N
XLogP5.56
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19542455
2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-1,3,4-oxadiazole
CID 19542447
2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole
CID 19542407
2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole
CID 19542406
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544757
2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19542401
1-[3-methoxy-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]ethanone
CID 17443233
2-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 19554491
2-[(E)-2-naphthalen-1-ylethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 6011073
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19568924
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19550943
2-(methoxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole
CID 53017470

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 19542453) is 2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole is COc1ccc(/C=C\c2nnc(-c3cccs3)o2)cc1COc1ccccc1.
What is the InChIKey of 2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is KGWLEWUOWVACTR-BENRWUELSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-25-19-11-9-16(14-17(19)15-26-18-6-3-2-4-7-18)10-12-21-23-24-22(27-21)20-8-5-13-28-20/h2-14H,15H2,1H3/b12-10-.
What are the key properties of 2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 390.46 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 19542453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).