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

C21H27N5O3 — CID 53104918

IUPAC3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c(-c2noc(C(=O)NCCCN3CCN(C)CC3)n2)oc2c(C)cccc12
InChIInChI=1S/C21H27N5O3/c1-14-6-4-7-16-15(2)18(28-17(14)16)19-23-21(29-24-19)20(27)22-8-5-9-26-12-10-25(3)11-13-26/h4,6-7H,5,8-13H2,1-3H3,(H,22,27)
InChIKeyJMNPUJHSKBTXHT-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.47
Rot. Bonds6

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

3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53104918) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID53104918
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c(-c2noc(C(=O)NCCCN3CCN(C)CC3)n2)oc2c(C)cccc12
InChIInChI=1S/C21H27N5O3/c1-14-6-4-7-16-15(2)18(28-17(14)16)19-23-21(29-24-19)20(27)22-8-5-9-26-12-10-25(3)11-13-26/h4,6-7H,5,8-13H2,1-3H3,(H,22,27)
InChIKeyJMNPUJHSKBTXHT-UHFFFAOYSA-N
XLogP2.47
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.47
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-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104922
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-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827958
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-methylpiperazin-1-yl)ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 6625714
N-benzyl-3-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53104839
2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide
CID 54338872
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide
CID 50847223
3-methyl-4-oxo-2-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]chromene-8-carboxamide
CID 10254630

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide (CID 53104918) is 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-methylpiperazin-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-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide is Cc1c(-c2noc(C(=O)NCCCN3CCN(C)CC3)n2)oc2c(C)cccc12.
What is the InChIKey of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is JMNPUJHSKBTXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14-6-4-7-16-15(2)18(28-17(14)16)19-23-21(29-24-19)20(27)22-8-5-9-26-12-10-25(3)11-13-26/h4,6-7H,5,8-13H2,1-3H3,(H,22,27).
What are the key properties of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 2.47, 6 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-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53104918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).