3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide

C21H26N4O3 — CID 53104923

IUPAC3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c(-c2noc(C(=O)NCCN3CCC(C)CC3)n2)oc2c(C)cccc12
InChIInChI=1S/C21H26N4O3/c1-13-7-10-25(11-8-13)12-9-22-20(26)21-23-19(24-28-21)18-15(3)16-6-4-5-14(2)17(16)27-18/h4-6,13H,7-12H2,1-3H3,(H,22,26)
InChIKeyGIWURBSITVBRLE-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.56
Rot. Bonds5

About 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide

3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53104923) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID53104923
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c(-c2noc(C(=O)NCCN3CCC(C)CC3)n2)oc2c(C)cccc12
InChIInChI=1S/C21H26N4O3/c1-13-7-10-25(11-8-13)12-9-22-20(26)21-23-19(24-28-21)18-15(3)16-6-4-5-14(2)17(16)27-18/h4-6,13H,7-12H2,1-3H3,(H,22,26)
InChIKeyGIWURBSITVBRLE-UHFFFAOYSA-N
XLogP3.56
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104918
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104922
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104933
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104936
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 53104891
N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53104966
N-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53130471
3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133811
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone
CID 53104908
3-[2-(4-methoxyphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133966
2-amino-6-methoxy-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide
CID 81393736
3-amino-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide
CID 61241803

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 53104923) is 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1c(-c2noc(C(=O)NCCN3CCC(C)CC3)n2)oc2c(C)cccc12.
What is the InChIKey of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is GIWURBSITVBRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-13-7-10-25(11-8-13)12-9-22-20(26)21-23-19(24-28-21)18-15(3)16-6-4-5-14(2)17(16)27-18/h4-6,13H,7-12H2,1-3H3,(H,22,26).
What are the key properties of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53104923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).