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

C14H17ClN4O2 — CID 167848035

IUPAC5-[(4-chloro-3-methoxyphenyl)methyl]-3-piperazin-1-yl-1,2,4-oxadiazole
SMILESCOc1cc(Cc2nc(N3CCNCC3)no2)ccc1Cl
InChIInChI=1S/C14H17ClN4O2/c1-20-12-8-10(2-3-11(12)15)9-13-17-14(18-21-13)19-6-4-16-5-7-19/h2-3,8,16H,4-7,9H2,1H3
InChIKeyXTHAXBVVAWSESU-UHFFFAOYSA-N
MW308.77 g/mol
LogP1.73
Rot. Bonds4

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

5-[(4-chloro-3-methoxyphenyl)methyl]-3-piperazin-1-yl-1,2,4-oxadiazole (PubChem CID 167848035) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is 5-[(4-chloro-3-methoxyphenyl)methyl]-3-piperazin-1-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-chloro-3-methoxyphenyl)methyl]-3-piperazin-1-yl-1,2,4-oxadiazole
PubChem CID167848035
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name5-[(4-chloro-3-methoxyphenyl)methyl]-3-piperazin-1-yl-1,2,4-oxadiazole
SMILESCOc1cc(Cc2nc(N3CCNCC3)no2)ccc1Cl
InChIInChI=1S/C14H17ClN4O2/c1-20-12-8-10(2-3-11(12)15)9-13-17-14(18-21-13)19-6-4-16-5-7-19/h2-3,8,16H,4-7,9H2,1H3
InChIKeyXTHAXBVVAWSESU-UHFFFAOYSA-N
XLogP1.73
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chloro-3-methoxyphenyl)piperazine;propane
CID 145414306
3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 119948333
4-[[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 116809545
5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-3-piperazin-1-yl-1,2,4-oxadiazole
CID 167830642
3-chloro-5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole
CID 112571960
3-piperazin-1-yl-5-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-1,2,4-oxadiazole
CID 167823064
cyclopropyl-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methanamine
CID 61325866
1-[5-(fluoromethyl)-2-methoxyphenyl]piperazine
CID 140978412
(3-methoxy-4-piperazin-1-ylphenyl)methanol
CID 84788686
3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62585358
4-methyl-6-[(4-methylphenyl)methyl]-2-piperazin-1-ylpyrimidine
CID 157251381
1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine
CID 171281064

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-methoxyphenyl)methyl]-3-piperazin-1-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-chloro-3-methoxyphenyl)methyl]-3-piperazin-1-yl-1,2,4-oxadiazole (CID 167848035) is 5-[(4-chloro-3-methoxyphenyl)methyl]-3-piperazin-1-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-chloro-3-methoxyphenyl)methyl]-3-piperazin-1-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-chloro-3-methoxyphenyl)methyl]-3-piperazin-1-yl-1,2,4-oxadiazole is COc1cc(Cc2nc(N3CCNCC3)no2)ccc1Cl.
What is the InChIKey of 5-[(4-chloro-3-methoxyphenyl)methyl]-3-piperazin-1-yl-1,2,4-oxadiazole?
The InChIKey is XTHAXBVVAWSESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-20-12-8-10(2-3-11(12)15)9-13-17-14(18-21-13)19-6-4-16-5-7-19/h2-3,8,16H,4-7,9H2,1H3.
What are the key properties of 5-[(4-chloro-3-methoxyphenyl)methyl]-3-piperazin-1-yl-1,2,4-oxadiazole?
5-[(4-chloro-3-methoxyphenyl)methyl]-3-piperazin-1-yl-1,2,4-oxadiazole has a molecular weight of 308.77 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-methoxyphenyl)methyl]-3-piperazin-1-yl-1,2,4-oxadiazole is sourced from PubChem (CID 167848035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).