[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone

C25H24N4O5 — CID 53104908

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone
SMILESCc1c(-c2noc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)oc2c(C)cccc12
InChIInChI=1S/C25H24N4O5/c1-15-4-3-5-18-16(2)22(33-21(15)18)23-26-24(34-27-23)25(30)29-10-8-28(9-11-29)13-17-6-7-19-20(12-17)32-14-31-19/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyMOXHXSHEQORTEK-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.79
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone (PubChem CID 53104908) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone
PubChem CID53104908
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone
SMILESCc1c(-c2noc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)oc2c(C)cccc12
InChIInChI=1S/C25H24N4O5/c1-15-4-3-5-18-16(2)22(33-21(15)18)23-26-24(34-27-23)25(30)29-10-8-28(9-11-29)13-17-6-7-19-20(12-17)32-14-31-19/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyMOXHXSHEQORTEK-UHFFFAOYSA-N
XLogP3.79
TPSA94.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one
CID 100794258
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one
CID 45494575
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 1200810
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 2474731
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)-2-oxoacetamide
CID 44902576
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 44902553
(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 110854155
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone
CID 46920454
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylimidazo[1,5-a]pyridin-1-yl)methanone
CID 110648913
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone
CID 31939445

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone?
The IUPAC name of [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) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone is Cc1c(-c2noc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)oc2c(C)cccc12.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone?
The InChIKey is MOXHXSHEQORTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-15-4-3-5-18-16(2)22(33-21(15)18)23-26-24(34-27-23)25(30)29-10-8-28(9-11-29)13-17-6-7-19-20(12-17)32-14-31-19/h3-7,12H,8-11,13-14H2,1-2H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone has a molecular weight of 460.49 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone is sourced from PubChem (CID 53104908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).