5-[(2S)-4-[2-(2-chlorophenoxy)ethyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole

C16H21ClN4O2 — CID 129351338

IUPAC5-[(2S)-4-[2-(2-chlorophenoxy)ethyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc([C@@H]2CN(CCOc3ccccc3Cl)CCN2C)n1
InChIInChI=1S/C16H21ClN4O2/c1-12-18-16(23-19-12)14-11-21(8-7-20(14)2)9-10-22-15-6-4-3-5-13(15)17/h3-6,14H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyWNMYELAFMLIVJW-AWEZNQCLSA-N
MW336.82 g/mol
LogP2.40
Rot. Bonds5

About 5-[(2S)-4-[2-(2-chlorophenoxy)ethyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole

5-[(2S)-4-[2-(2-chlorophenoxy)ethyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 129351338) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 5-[(2S)-4-[2-(2-chlorophenoxy)ethyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2S)-4-[2-(2-chlorophenoxy)ethyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID129351338
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name5-[(2S)-4-[2-(2-chlorophenoxy)ethyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc([C@@H]2CN(CCOc3ccccc3Cl)CCN2C)n1
InChIInChI=1S/C16H21ClN4O2/c1-12-18-16(23-19-12)14-11-21(8-7-20(14)2)9-10-22-15-6-4-3-5-13(15)17/h3-6,14H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyWNMYELAFMLIVJW-AWEZNQCLSA-N
XLogP2.40
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4-[2-(2-chlorophenoxy)ethyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(2S)-4-[2-(2-chlorophenoxy)ethyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole (CID 129351338) is 5-[(2S)-4-[2-(2-chlorophenoxy)ethyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2S)-4-[2-(2-chlorophenoxy)ethyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2S)-4-[2-(2-chlorophenoxy)ethyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc([C@@H]2CN(CCOc3ccccc3Cl)CCN2C)n1.
What is the InChIKey of 5-[(2S)-4-[2-(2-chlorophenoxy)ethyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is WNMYELAFMLIVJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-12-18-16(23-19-12)14-11-21(8-7-20(14)2)9-10-22-15-6-4-3-5-13(15)17/h3-6,14H,7-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 5-[(2S)-4-[2-(2-chlorophenoxy)ethyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole?
5-[(2S)-4-[2-(2-chlorophenoxy)ethyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 336.82 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-4-[2-(2-chlorophenoxy)ethyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 129351338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).