N-(4-iodo-2-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide

C16H14IN3O2S — CID 134049053

IUPACN-(4-iodo-2-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCc1cc(I)ccc1NC(=O)CCc1nc(-c2ccsc2)no1
InChIInChI=1S/C16H14IN3O2S/c1-10-8-12(17)2-3-13(10)18-14(21)4-5-15-19-16(20-22-15)11-6-7-23-9-11/h2-3,6-9H,4-5H2,1H3,(H,18,21)
InChIKeyCFKPXAPYMZQTQX-UHFFFAOYSA-N
MW439.28 g/mol
LogP4.28
Rot. Bonds5

About N-(4-iodo-2-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide

N-(4-iodo-2-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 134049053) has the molecular formula C16H14IN3O2S and a molecular weight of 439.28 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID134049053
Molecular FormulaC16H14IN3O2S
Molecular Weight439.28 g/mol
Exact Mass438.99
IUPAC NameN-(4-iodo-2-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCc1cc(I)ccc1NC(=O)CCc1nc(-c2ccsc2)no1
InChIInChI=1S/C16H14IN3O2S/c1-10-8-12(17)2-3-13(10)18-14(21)4-5-15-19-16(20-22-15)11-6-7-23-9-11/h2-3,6-9H,4-5H2,1H3,(H,18,21)
InChIKeyCFKPXAPYMZQTQX-UHFFFAOYSA-N
XLogP4.28
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 54.28
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

N-(2,5-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17450335
N-(4-iodophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17486628
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-iodo-2-methylphenyl)butanamide
CID 55684471
N-(2-methylsulfanylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17465065
N-[2-(ethylaminomethyl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide;hydrochloride
CID 119439388
N-(4-acetyl-1,3-thiazol-2-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17442927
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 27813187
N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51230197
N-(2-methyl-1,3-benzothiazol-6-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9085549
N-[3,5-bis(trifluoromethyl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 26689322
N-[2-(difluoromethylsulfanyl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 26708441
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)propanamide
CID 100759349

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-(4-iodo-2-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide (CID 134049053) is N-(4-iodo-2-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide is Cc1cc(I)ccc1NC(=O)CCc1nc(-c2ccsc2)no1.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is CFKPXAPYMZQTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3O2S/c1-10-8-12(17)2-3-13(10)18-14(21)4-5-15-19-16(20-22-15)11-6-7-23-9-11/h2-3,6-9H,4-5H2,1H3,(H,18,21).
What are the key properties of N-(4-iodo-2-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
N-(4-iodo-2-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 439.28 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 134049053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).