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

C22H29N5O3 — CID 53104922

IUPAC3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCN1CCN(CCCNC(=O)c2nc(-c3oc4c(C)cccc4c3C)no2)CC1
InChIInChI=1S/C22H29N5O3/c1-4-26-11-13-27(14-12-26)10-6-9-23-21(28)22-24-20(25-30-22)19-16(3)17-8-5-7-15(2)18(17)29-19/h5,7-8H,4,6,9-14H2,1-3H3,(H,23,28)
InChIKeyQXNXABWAANNVIQ-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.86
Rot. Bonds7

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

3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53104922) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID53104922
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCN1CCN(CCCNC(=O)c2nc(-c3oc4c(C)cccc4c3C)no2)CC1
InChIInChI=1S/C22H29N5O3/c1-4-26-11-13-27(14-12-26)10-6-9-23-21(28)22-24-20(25-30-22)19-16(3)17-8-5-7-15(2)18(17)29-19/h5,7-8H,4,6,9-14H2,1-3H3,(H,23,28)
InChIKeyQXNXABWAANNVIQ-UHFFFAOYSA-N
XLogP2.86
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104923
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
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
N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53104966
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827958
N-benzyl-3-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53104839
N-[4-(4-ethylpiperazin-1-yl)butyl]benzamide
CID 110442914
N-[3-(4-ethylpiperazin-1-yl)propyl]-5-(5-phenyl-1,2,4-oxadiazol-3-yl)thiophene-2-carboxamide
CID 53119639
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide
CID 50847223
5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride
CID 120647882

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide (CID 53104922) is 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide is CCN1CCN(CCCNC(=O)c2nc(-c3oc4c(C)cccc4c3C)no2)CC1.
What is the InChIKey of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is QXNXABWAANNVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-4-26-11-13-27(14-12-26)10-6-9-23-21(28)22-24-20(25-30-22)19-16(3)17-8-5-7-15(2)18(17)29-19/h5,7-8H,4,6,9-14H2,1-3H3,(H,23,28).
What are the key properties of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53104922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).