methyl 3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate

C17H21N3O3 — CID 56709494

IUPACmethyl 3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(CC3CCN(C)CC3)no2)c1
InChIInChI=1S/C17H21N3O3/c1-20-8-6-12(7-9-20)10-15-18-16(23-19-15)13-4-3-5-14(11-13)17(21)22-2/h3-5,11-12H,6-10H2,1-2H3
InChIKeyFUADIYHKSLSFQK-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.41
Rot. Bonds4

About methyl 3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate

methyl 3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate (PubChem CID 56709494) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate
PubChem CID56709494
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namemethyl 3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(CC3CCN(C)CC3)no2)c1
InChIInChI=1S/C17H21N3O3/c1-20-8-6-12(7-9-20)10-15-18-16(23-19-15)13-4-3-5-14(11-13)17(21)22-2/h3-5,11-12H,6-10H2,1-2H3
InChIKeyFUADIYHKSLSFQK-UHFFFAOYSA-N
XLogP2.41
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate?
The IUPAC name of methyl 3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate (CID 56709494) is methyl 3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate?
The canonical SMILES for methyl 3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate is COC(=O)c1cccc(-c2nc(CC3CCN(C)CC3)no2)c1.
What is the InChIKey of methyl 3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate?
The InChIKey is FUADIYHKSLSFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-20-8-6-12(7-9-20)10-15-18-16(23-19-15)13-4-3-5-14(11-13)17(21)22-2/h3-5,11-12H,6-10H2,1-2H3.
What are the key properties of methyl 3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate?
methyl 3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate has a molecular weight of 315.37 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate is sourced from PubChem (CID 56709494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).