2-(1,3-benzodioxol-5-yl)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole

C21H21ClN4O3 — CID 15990217

IUPAC2-(1,3-benzodioxol-5-yl)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1ccc(Cl)cc1N1CCN(Cc2nnc(-c3ccc4c(c3)OCO4)o2)CC1
InChIInChI=1S/C21H21ClN4O3/c1-14-2-4-16(22)11-17(14)26-8-6-25(7-9-26)12-20-23-24-21(29-20)15-3-5-18-19(10-15)28-13-27-18/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyKULUHOOSGCNFFA-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.75
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole

2-(1,3-benzodioxol-5-yl)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 15990217) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID15990217
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1ccc(Cl)cc1N1CCN(Cc2nnc(-c3ccc4c(c3)OCO4)o2)CC1
InChIInChI=1S/C21H21ClN4O3/c1-14-2-4-16(22)11-17(14)26-8-6-25(7-9-26)12-20-23-24-21(29-20)15-3-5-18-19(10-15)28-13-27-18/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyKULUHOOSGCNFFA-UHFFFAOYSA-N
XLogP3.75
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole (CID 15990217) is 2-(1,3-benzodioxol-5-yl)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole is Cc1ccc(Cl)cc1N1CCN(Cc2nnc(-c3ccc4c(c3)OCO4)o2)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is KULUHOOSGCNFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-14-2-4-16(22)11-17(14)26-8-6-25(7-9-26)12-20-23-24-21(29-20)15-3-5-18-19(10-15)28-13-27-18/h2-5,10-11H,6-9,12-13H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 412.88 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 15990217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).