3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole

C14H15ClN2O2 — CID 129381422

IUPAC3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole
SMILESC[C@H]1CC[C@H](c2nc(Cc3ccc(Cl)cc3)no2)O1
InChIInChI=1S/C14H15ClN2O2/c1-9-2-7-12(18-9)14-16-13(17-19-14)8-10-3-5-11(15)6-4-10/h3-6,9,12H,2,7-8H2,1H3/t9-,12+/m0/s1
InChIKeyRKAMCZGOQPNLMR-JOYOIKCWSA-N
MW278.74 g/mol
LogP3.55
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole

3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole (PubChem CID 129381422) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole
PubChem CID129381422
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole
SMILESC[C@H]1CC[C@H](c2nc(Cc3ccc(Cl)cc3)no2)O1
InChIInChI=1S/C14H15ClN2O2/c1-9-2-7-12(18-9)14-16-13(17-19-14)8-10-3-5-11(15)6-4-10/h3-6,9,12H,2,7-8H2,1H3/t9-,12+/m0/s1
InChIKeyRKAMCZGOQPNLMR-JOYOIKCWSA-N
XLogP3.55
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole
CID 128995179
[5-(5-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 81327285
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63345076
3-[(4-chlorophenyl)methyl]-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 114424808
5-[(2R,5S)-5-methyloxolan-2-yl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 129381348
1-[5-(5-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 81327202
5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
CID 102689825
4-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83191941
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanol
CID 55200861
3-tert-butyl-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole
CID 128973234
[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 18523550
3-[(4-fluorophenyl)methyl]-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 114424827

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole (CID 129381422) is 3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole is C[C@H]1CC[C@H](c2nc(Cc3ccc(Cl)cc3)no2)O1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole?
The InChIKey is RKAMCZGOQPNLMR-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-9-2-7-12(18-9)14-16-13(17-19-14)8-10-3-5-11(15)6-4-10/h3-6,9,12H,2,7-8H2,1H3/t9-,12+/m0/s1.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole?
3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole has a molecular weight of 278.74 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 129381422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).