2-[(2S)-1-(4-iodophenyl)propan-2-yl]-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole

C20H17IN2O2 — CID 159456643

IUPAC2-[(2S)-1-(4-iodophenyl)propan-2-yl]-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole
SMILESCc1c(-c2nnc([C@@H](C)Cc3ccc(I)cc3)o2)oc2ccccc12
InChIInChI=1S/C20H17IN2O2/c1-12(11-14-7-9-15(21)10-8-14)19-22-23-20(25-19)18-13(2)16-5-3-4-6-17(16)24-18/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyLUBFEKSQZKWPCT-LBPRGKRZSA-N
MW444.27 g/mol
LogP5.74
Rot. Bonds4

About 2-[(2S)-1-(4-iodophenyl)propan-2-yl]-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole

2-[(2S)-1-(4-iodophenyl)propan-2-yl]-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole (PubChem CID 159456643) has the molecular formula C20H17IN2O2 and a molecular weight of 444.27 g/mol. Its IUPAC name is 2-[(2S)-1-(4-iodophenyl)propan-2-yl]-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2S)-1-(4-iodophenyl)propan-2-yl]-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole
PubChem CID159456643
Molecular FormulaC20H17IN2O2
Molecular Weight444.27 g/mol
Exact Mass444.03
IUPAC Name2-[(2S)-1-(4-iodophenyl)propan-2-yl]-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole
SMILESCc1c(-c2nnc([C@@H](C)Cc3ccc(I)cc3)o2)oc2ccccc12
InChIInChI=1S/C20H17IN2O2/c1-12(11-14-7-9-15(21)10-8-14)19-22-23-20(25-19)18-13(2)16-5-3-4-6-17(16)24-18/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyLUBFEKSQZKWPCT-LBPRGKRZSA-N
XLogP5.74
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.27
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2S)-1-(4-iodophenyl)propan-2-yl]-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole 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

2-phenyl-5-(1-phenylpropan-2-yl)-1,3,4-oxadiazole
CID 71004200
4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]ethyl]amino]benzamide
CID 146239990
5-(3-methyl-1-benzofuran-2-yl)-N-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxamide
CID 53081224
2-(2-methylpropyl)dibenzofuran
CID 59877560
4-methyl-3-(2-methylpropyl)chromen-2-one
CID 170712354
3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran
CID 51050774
3-(2-methylpropyl)-2-phenyl-1-benzofuran
CID 11572364
1-dibenzofuran-2-ylpropan-2-amine
CID 42647881
tert-butyl-[(2S)-3-(4-iodophenyl)-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]carbamic acid
CID 146224697
2-fluoro-3-methyl-1-benzofuran
CID 45090481
3-(3-methyl-1-benzofuran-2-yl)pyridine
CID 122397870
[3-methyl-2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-6-yl]methanol
CID 71201392

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-iodophenyl)propan-2-yl]-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2S)-1-(4-iodophenyl)propan-2-yl]-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole (CID 159456643) is 2-[(2S)-1-(4-iodophenyl)propan-2-yl]-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2S)-1-(4-iodophenyl)propan-2-yl]-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2S)-1-(4-iodophenyl)propan-2-yl]-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole is Cc1c(-c2nnc([C@@H](C)Cc3ccc(I)cc3)o2)oc2ccccc12.
What is the InChIKey of 2-[(2S)-1-(4-iodophenyl)propan-2-yl]-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole?
The InChIKey is LUBFEKSQZKWPCT-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17IN2O2/c1-12(11-14-7-9-15(21)10-8-14)19-22-23-20(25-19)18-13(2)16-5-3-4-6-17(16)24-18/h3-10,12H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-iodophenyl)propan-2-yl]-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole?
2-[(2S)-1-(4-iodophenyl)propan-2-yl]-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole has a molecular weight of 444.27 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-iodophenyl)propan-2-yl]-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 159456643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).