3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole

C14H16ClFN4O — CID 75433334

IUPAC3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(c3ccc(F)cc3Cl)CC2)no1
InChIInChI=1S/C14H16ClFN4O/c1-10-17-14(18-21-10)9-19-4-6-20(7-5-19)13-3-2-11(16)8-12(13)15/h2-3,8H,4-7,9H2,1H3
InChIKeyIOEZSGRFHGDAIC-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.49
Rot. Bonds3

About 3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole

3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 75433334) has the molecular formula C14H16ClFN4O and a molecular weight of 310.76 g/mol. Its IUPAC name is 3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID75433334
Molecular FormulaC14H16ClFN4O
Molecular Weight310.76 g/mol
Exact Mass310.10
IUPAC Name3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(c3ccc(F)cc3Cl)CC2)no1
InChIInChI=1S/C14H16ClFN4O/c1-10-17-14(18-21-10)9-19-4-6-20(7-5-19)13-3-2-11(16)8-12(13)15/h2-3,8H,4-7,9H2,1H3
InChIKeyIOEZSGRFHGDAIC-UHFFFAOYSA-N
XLogP2.49
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 75433334) is 3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(CN2CCN(c3ccc(F)cc3Cl)CC2)no1.
What is the InChIKey of 3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is IOEZSGRFHGDAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O/c1-10-17-14(18-21-10)9-19-4-6-20(7-5-19)13-3-2-11(16)8-12(13)15/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 310.76 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 75433334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).