5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

C17H20N4O2 — CID 120956558

IUPAC5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(/C=C/c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C17H20N4O2/c1-21-8-7-18-11-14(21)17-19-16(23-20-17)5-3-12-2-4-15-13(10-12)6-9-22-15/h2-5,10,14,18H,6-9,11H2,1H3/b5-3+
InChIKeyZCECBLANBQPRAT-HWKANZROSA-N
MW312.37 g/mol
LogP1.75
Rot. Bonds3

About 5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120956558) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
PubChem CID120956558
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(/C=C/c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C17H20N4O2/c1-21-8-7-18-11-14(21)17-19-16(23-20-17)5-3-12-2-4-15-13(10-12)6-9-22-15/h2-5,10,14,18H,6-9,11H2,1H3/b5-3+
InChIKeyZCECBLANBQPRAT-HWKANZROSA-N
XLogP1.75
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-piperidin-3-yl-1,2,4-oxadiazole
CID 167780554
5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961254
3-(1-methylpiperazin-2-yl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole;hydrochloride
CID 120956823
5-[(E)-2-(2-methylphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956691
5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959004
5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957455
5-[(E)-2-(5-chloro-2-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957992
1-[5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864314
5-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957129
5-[(Z)-2-(2-chlorophenyl)prop-1-enyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959916
5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958883
5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959419

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120956558) is 5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is CN1CCNCC1c1noc(/C=C/c2ccc3c(c2)CCO3)n1.
What is the InChIKey of 5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The InChIKey is ZCECBLANBQPRAT-HWKANZROSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-21-8-7-18-11-14(21)17-19-16(23-20-17)5-3-12-2-4-15-13(10-12)6-9-22-15/h2-5,10,14,18H,6-9,11H2,1H3/b5-3+.
What are the key properties of 5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 312.37 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120956558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).