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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Related Compounds

5-[1-[2-(2-chlorophenoxy)ethyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 128986563
5-[(2R)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 129484536
3-(2-fluorophenoxy)-1-[(3R)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 129482755
[4-[[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanol
CID 128980571
5-[(2S)-4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 129485896
3-methyl-5-[(2R)-1-methyl-4-[(2-methylpyrazol-3-yl)methyl]piperazin-2-yl]-1,2,4-oxadiazole
CID 129486090
5-[4-[(2,2-dichlorocyclopropyl)methyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 126810966
5-[1-[2-(4-chlorophenoxy)ethyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 60525893
5-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 129009267
3-[[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 128979096
(3R)-1-[2-(2-chlorophenoxy)ethyl]-3-(methoxymethyl)pyrrolidine
CID 29088010
1-[2-(2-chlorophenoxy)ethyl]-4-(6-methyl-2-pyridinyl)piperazine
CID 133313594

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).