5-[2-(3,4-difluorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C16H19ClF2N4O — CID 120960808

IUPAC5-[2-(3,4-difluorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(C2CC2c2ccc(F)c(F)c2)n1.Cl
InChIInChI=1S/C16H18F2N4O.ClH/c1-22-5-4-19-8-14(22)15-20-16(23-21-15)11-7-10(11)9-2-3-12(17)13(18)6-9;/h2-3,6,10-11,14,19H,4-5,7-8H2,1H3;1H
InChIKeyUJPKTOAQLJSLDQ-UHFFFAOYSA-N
MW356.80 g/mol
LogP2.62
Rot. Bonds3

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

5-[2-(3,4-difluorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120960808) has the molecular formula C16H19ClF2N4O and a molecular weight of 356.80 g/mol. Its IUPAC name is 5-[2-(3,4-difluorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[2-(3,4-difluorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120960808
Molecular FormulaC16H19ClF2N4O
Molecular Weight356.80 g/mol
Exact Mass356.12
IUPAC Name5-[2-(3,4-difluorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(C2CC2c2ccc(F)c(F)c2)n1.Cl
InChIInChI=1S/C16H18F2N4O.ClH/c1-22-5-4-19-8-14(22)15-20-16(23-21-15)11-7-10(11)9-2-3-12(17)13(18)6-9;/h2-3,6,10-11,14,19H,4-5,7-8H2,1H3;1H
InChIKeyUJPKTOAQLJSLDQ-UHFFFAOYSA-N
XLogP2.62
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-difluorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[2-(3,4-difluorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120960808) is 5-[2-(3,4-difluorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[2-(3,4-difluorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[2-(3,4-difluorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is CN1CCNCC1c1noc(C2CC2c2ccc(F)c(F)c2)n1.Cl.
What is the InChIKey of 5-[2-(3,4-difluorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is UJPKTOAQLJSLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O.ClH/c1-22-5-4-19-8-14(22)15-20-16(23-21-15)11-7-10(11)9-2-3-12(17)13(18)6-9;/h2-3,6,10-11,14,19H,4-5,7-8H2,1H3;1H.
What are the key properties of 5-[2-(3,4-difluorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[2-(3,4-difluorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 356.80 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-difluorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120960808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).