5-[1-(3-chlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

C16H19ClN4O — CID 120956834

IUPAC5-[1-(3-chlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(C2(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C16H19ClN4O/c1-21-8-7-18-10-13(21)14-19-15(22-20-14)16(5-6-16)11-3-2-4-12(17)9-11/h2-4,9,13,18H,5-8,10H2,1H3
InChIKeyAFEXXSYOLFQQCK-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.38
Rot. Bonds3

About 5-[1-(3-chlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

5-[1-(3-chlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120956834) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 5-[1-(3-chlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(3-chlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
PubChem CID120956834
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name5-[1-(3-chlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(C2(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C16H19ClN4O/c1-21-8-7-18-10-13(21)14-19-15(22-20-14)16(5-6-16)11-3-2-4-12(17)9-11/h2-4,9,13,18H,5-8,10H2,1H3
InChIKeyAFEXXSYOLFQQCK-UHFFFAOYSA-N
XLogP2.38
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(3-methylphenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956347
5-[1-(4-bromophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120956580
5-(3,5-dichlorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120956142
5-[3-(3-chlorophenyl)-1,2-oxazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959246
5-[1-(2-fluorophenyl)cyclopentyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958308
1-(3-chlorophenyl)-N,N-dimethyl-1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120961508
5-[4-(3-chlorophenyl)oxan-4-yl]-3-cyclopentyl-1,2,4-oxadiazole
CID 56804175
5-[(2,6-dichlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957600
5-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956487
3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride
CID 120960436
5-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958674
3-(1-methylpiperazin-2-yl)-5-(1-propylcyclobutyl)-1,2,4-oxadiazole
CID 120960751

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(3-chlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120956834) is 5-[1-(3-chlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(3-chlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(3-chlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is CN1CCNCC1c1noc(C2(c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of 5-[1-(3-chlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The InChIKey is AFEXXSYOLFQQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-21-8-7-18-10-13(21)14-19-15(22-20-14)16(5-6-16)11-3-2-4-12(17)9-11/h2-4,9,13,18H,5-8,10H2,1H3.
What are the key properties of 5-[1-(3-chlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
5-[1-(3-chlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 318.81 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120956834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).