5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

C18H23ClN4O3 — CID 120961237

IUPAC5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCCOc1c(Cl)cc(/C=C/c2nc(C3CNCCN3C)no2)cc1OC
InChIInChI=1S/C18H23ClN4O3/c1-4-25-17-13(19)9-12(10-15(17)24-3)5-6-16-21-18(22-26-16)14-11-20-7-8-23(14)2/h5-6,9-10,14,20H,4,7-8,11H2,1-3H3/b6-5+
InChIKeyBMPBKYAFAXDNIY-AATRIKPKSA-N
MW378.86 g/mol
LogP2.88
Rot. Bonds6

About 5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120961237) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is 5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
PubChem CID120961237
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCCOc1c(Cl)cc(/C=C/c2nc(C3CNCCN3C)no2)cc1OC
InChIInChI=1S/C18H23ClN4O3/c1-4-25-17-13(19)9-12(10-15(17)24-3)5-6-16-21-18(22-26-16)14-11-20-7-8-23(14)2/h5-6,9-10,14,20H,4,7-8,11H2,1-3H3/b6-5+
InChIKeyBMPBKYAFAXDNIY-AATRIKPKSA-N
XLogP2.88
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959489
5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959004
5-[(E)-2-(5-chloro-2-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957992
5-[(E)-2-(2-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959035
3-(1-methylpiperazin-2-yl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole;hydrochloride
CID 120956823
5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120956558
3-(1-methylpiperazin-2-yl)-5-[(E)-2-[2-(trifluoromethoxy)phenyl]ethenyl]-1,2,4-oxadiazole
CID 120960387
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 94571670
5-(2-ethoxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957648
5-[(2,5-dichlorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960201
5-[(2,6-dichlorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959616
5-(3,5-dichlorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120956142

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120961237) is 5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is CCOc1c(Cl)cc(/C=C/c2nc(C3CNCCN3C)no2)cc1OC.
What is the InChIKey of 5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The InChIKey is BMPBKYAFAXDNIY-AATRIKPKSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-4-25-17-13(19)9-12(10-15(17)24-3)5-6-16-21-18(22-26-16)14-11-20-7-8-23(14)2/h5-6,9-10,14,20H,4,7-8,11H2,1-3H3/b6-5+.
What are the key properties of 5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 378.86 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120961237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).