3-[(2-chlorophenyl)methyl]-5-[[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole

C20H24ClN5O — CID 95200978

IUPAC3-[(2-chlorophenyl)methyl]-5-[[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESClc1ccccc1Cc1noc(CN2CCCC[C@@H]2CCn2ccnc2)n1
InChIInChI=1S/C20H24ClN5O/c21-18-7-2-1-5-16(18)13-19-23-20(27-24-19)14-26-10-4-3-6-17(26)8-11-25-12-9-22-15-25/h1-2,5,7,9,12,15,17H,3-4,6,8,10-11,13-14H2/t17-/m1/s1
InChIKeyAXFVPILXFDUDKV-QGZVFWFLSA-N
MW385.90 g/mol
LogP3.96
Rot. Bonds7

About 3-[(2-chlorophenyl)methyl]-5-[[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole

3-[(2-chlorophenyl)methyl]-5-[[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 95200978) has the molecular formula C20H24ClN5O and a molecular weight of 385.90 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-[[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-[[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID95200978
Molecular FormulaC20H24ClN5O
Molecular Weight385.90 g/mol
Exact Mass385.17
IUPAC Name3-[(2-chlorophenyl)methyl]-5-[[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESClc1ccccc1Cc1noc(CN2CCCC[C@@H]2CCn2ccnc2)n1
InChIInChI=1S/C20H24ClN5O/c21-18-7-2-1-5-16(18)13-19-23-20(27-24-19)14-26-10-4-3-6-17(26)8-11-25-12-9-22-15-25/h1-2,5,7,9,12,15,17H,3-4,6,8,10-11,13-14H2/t17-/m1/s1
InChIKeyAXFVPILXFDUDKV-QGZVFWFLSA-N
XLogP3.96
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole (CID 95200978) is 3-[(2-chlorophenyl)methyl]-5-[[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-[[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-[[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole is Clc1ccccc1Cc1noc(CN2CCCC[C@@H]2CCn2ccnc2)n1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-[[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is AXFVPILXFDUDKV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24ClN5O/c21-18-7-2-1-5-16(18)13-19-23-20(27-24-19)14-26-10-4-3-6-17(26)8-11-25-12-9-22-15-25/h1-2,5,7,9,12,15,17H,3-4,6,8,10-11,13-14H2/t17-/m1/s1.
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-[[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
3-[(2-chlorophenyl)methyl]-5-[[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 385.90 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-[[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95200978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).