5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

C13H15IN4O — CID 120957632

IUPAC5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(-c2ccc(I)cc2)n1
InChIInChI=1S/C13H15IN4O/c1-18-7-6-15-8-11(18)12-16-13(19-17-12)9-2-4-10(14)5-3-9/h2-5,11,15H,6-8H2,1H3
InChIKeyCFLKXCAMVYORRZ-UHFFFAOYSA-N
MW370.19 g/mol
LogP1.92
Rot. Bonds2

About 5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120957632) has the molecular formula C13H15IN4O and a molecular weight of 370.19 g/mol. Its IUPAC name is 5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
PubChem CID120957632
Molecular FormulaC13H15IN4O
Molecular Weight370.19 g/mol
Exact Mass370.03
IUPAC Name5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(-c2ccc(I)cc2)n1
InChIInChI=1S/C13H15IN4O/c1-18-7-6-15-8-11(18)12-16-13(19-17-12)9-2-4-10(14)5-3-9/h2-5,11,15H,6-8H2,1H3
InChIKeyCFLKXCAMVYORRZ-UHFFFAOYSA-N
XLogP1.92
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957626
3-(1-methylpiperazin-2-yl)-5-(4-propylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120957261
3-(1-methylpiperazin-2-yl)-5-[4-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120955943
3-(1-methylpiperazin-2-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120960614
3-(1-methylpiperazin-2-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole
CID 120958353
5-(3,5-dichlorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120956142
N,N-dimethyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride
CID 120960636
3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120960454
5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958918
5-(1,3-dihydro-2-benzofuran-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961614
3-(1-methylpiperazin-2-yl)-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazole
CID 120957840
N-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropanecarboxamide
CID 120955970

Frequently Asked Questions

What is the IUPAC name of 5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120957632) is 5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is CN1CCNCC1c1noc(-c2ccc(I)cc2)n1.
What is the InChIKey of 5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The InChIKey is CFLKXCAMVYORRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN4O/c1-18-7-6-15-8-11(18)12-16-13(19-17-12)9-2-4-10(14)5-3-9/h2-5,11,15H,6-8H2,1H3.
What are the key properties of 5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 370.19 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120957632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).