(3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone

C21H21IN4O2 — CID 39586517

IUPAC(3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCc1ccccc1-c1noc(CN2CCN(C(=O)c3cccc(I)c3)CC2)n1
InChIInChI=1S/C21H21IN4O2/c1-15-5-2-3-8-18(15)20-23-19(28-24-20)14-25-9-11-26(12-10-25)21(27)16-6-4-7-17(22)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyCEKODMUCRYHAGN-UHFFFAOYSA-N
MW488.33 g/mol
LogP3.61
Rot. Bonds4

About (3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone

(3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 39586517) has the molecular formula C21H21IN4O2 and a molecular weight of 488.33 g/mol. Its IUPAC name is (3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
PubChem CID39586517
Molecular FormulaC21H21IN4O2
Molecular Weight488.33 g/mol
Exact Mass488.07
IUPAC Name(3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCc1ccccc1-c1noc(CN2CCN(C(=O)c3cccc(I)c3)CC2)n1
InChIInChI=1S/C21H21IN4O2/c1-15-5-2-3-8-18(15)20-23-19(28-24-20)14-25-9-11-26(12-10-25)21(27)16-6-4-7-17(22)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyCEKODMUCRYHAGN-UHFFFAOYSA-N
XLogP3.61
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 55853352
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 86888001
(6-chloroquinolin-8-yl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 55909156
1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 37088185
methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate
CID 34552390
4,5-dimethyl-2-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]phenol
CID 46443595
[1-(3-fluorophenyl)cyclopentyl]-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 55617579
methyl 2-[3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate
CID 56568035
4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 55617778
5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one
CID 55853353
3-(2,5-dimethoxyphenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 37091333
[4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 52677697

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone (CID 39586517) is (3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone is Cc1ccccc1-c1noc(CN2CCN(C(=O)c3cccc(I)c3)CC2)n1.
What is the InChIKey of (3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is CEKODMUCRYHAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN4O2/c1-15-5-2-3-8-18(15)20-23-19(28-24-20)14-25-9-11-26(12-10-25)21(27)16-6-4-7-17(22)13-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of (3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?
(3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 488.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 39586517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).