5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

C16H19ClN4O3 — CID 120959419

IUPAC5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(Cc2cc(Cl)c3c(c2)OCCO3)n1
InChIInChI=1S/C16H19ClN4O3/c1-21-3-2-18-9-12(21)16-19-14(24-20-16)8-10-6-11(17)15-13(7-10)22-4-5-23-15/h6-7,12,18H,2-5,8-9H2,1H3
InChIKeyDWHICPWDRURYLE-UHFFFAOYSA-N
MW350.81 g/mol
LogP1.66
Rot. Bonds3

About 5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120959419) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
PubChem CID120959419
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(Cc2cc(Cl)c3c(c2)OCCO3)n1
InChIInChI=1S/C16H19ClN4O3/c1-21-3-2-18-9-12(21)16-19-14(24-20-16)8-10-6-11(17)15-13(7-10)22-4-5-23-15/h6-7,12,18H,2-5,8-9H2,1H3
InChIKeyDWHICPWDRURYLE-UHFFFAOYSA-N
XLogP1.66
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956073
5-[2-(3,4-dichlorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958835
5-[(2,6-dichlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957600
5-[(2-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960648
5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960836
5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957597
3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole
CID 120957256
5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958883
5-[(2,5-dichlorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960201
5-[(2,6-dichlorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959616
5-[2-(2-chlorophenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961071
5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960505

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120959419) is 5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is CN1CCNCC1c1noc(Cc2cc(Cl)c3c(c2)OCCO3)n1.
What is the InChIKey of 5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The InChIKey is DWHICPWDRURYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-21-3-2-18-9-12(21)16-19-14(24-20-16)8-10-6-11(17)15-13(7-10)22-4-5-23-15/h6-7,12,18H,2-5,8-9H2,1H3.
What are the key properties of 5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 350.81 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120959419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).