5-(3-bromo-5-propan-2-yloxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

C16H21BrN4O2 — CID 120961421

IUPAC5-(3-bromo-5-propan-2-yloxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCC(C)Oc1cc(Br)cc(-c2nc(C3CNCCN3C)no2)c1
InChIInChI=1S/C16H21BrN4O2/c1-10(2)22-13-7-11(6-12(17)8-13)16-19-15(20-23-16)14-9-18-4-5-21(14)3/h6-8,10,14,18H,4-5,9H2,1-3H3
InChIKeyARHREVDJZQEYIS-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.86
Rot. Bonds4

About 5-(3-bromo-5-propan-2-yloxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

5-(3-bromo-5-propan-2-yloxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120961421) has the molecular formula C16H21BrN4O2 and a molecular weight of 381.27 g/mol. Its IUPAC name is 5-(3-bromo-5-propan-2-yloxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-bromo-5-propan-2-yloxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
PubChem CID120961421
Molecular FormulaC16H21BrN4O2
Molecular Weight381.27 g/mol
Exact Mass380.08
IUPAC Name5-(3-bromo-5-propan-2-yloxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCC(C)Oc1cc(Br)cc(-c2nc(C3CNCCN3C)no2)c1
InChIInChI=1S/C16H21BrN4O2/c1-10(2)22-13-7-11(6-12(17)8-13)16-19-15(20-23-16)14-9-18-4-5-21(14)3/h6-8,10,14,18H,4-5,9H2,1-3H3
InChIKeyARHREVDJZQEYIS-UHFFFAOYSA-N
XLogP2.86
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957626
3-(1-methylpiperazin-2-yl)-5-[3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole
CID 120956694
5-(3,5-dichlorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120956142
3-(1-methylpiperazin-2-yl)-5-(6-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazole
CID 120956822
5-(5-bromofuran-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960131
3-(1-methylpiperazin-2-yl)-5-(3-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazole
CID 120956162
5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957632
5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960657
5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957282
5-(4-bromo-2-fluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959492
5-(3-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960185
3-(1-methylpiperazin-2-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120960614

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-propan-2-yloxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3-bromo-5-propan-2-yloxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120961421) is 5-(3-bromo-5-propan-2-yloxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-bromo-5-propan-2-yloxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-bromo-5-propan-2-yloxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is CC(C)Oc1cc(Br)cc(-c2nc(C3CNCCN3C)no2)c1.
What is the InChIKey of 5-(3-bromo-5-propan-2-yloxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The InChIKey is ARHREVDJZQEYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2/c1-10(2)22-13-7-11(6-12(17)8-13)16-19-15(20-23-16)14-9-18-4-5-21(14)3/h6-8,10,14,18H,4-5,9H2,1-3H3.
What are the key properties of 5-(3-bromo-5-propan-2-yloxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
5-(3-bromo-5-propan-2-yloxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 381.27 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-propan-2-yloxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120961421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).