N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C19H18IN3O3S — CID 21215048

IUPACN-(4-iodo-2,6-dimethylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(I)cc(C)c1NC(=O)CSc1nnc(COc2ccccc2)o1
InChIInChI=1S/C19H18IN3O3S/c1-12-8-14(20)9-13(2)18(12)21-16(24)11-27-19-23-22-17(26-19)10-25-15-6-4-3-5-7-15/h3-9H,10-11H2,1-2H3,(H,21,24)
InChIKeyKDCFBDAELYXOQE-UHFFFAOYSA-N
MW495.34 g/mol
LogP4.60
Rot. Bonds7

About N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 21215048) has the molecular formula C19H18IN3O3S and a molecular weight of 495.34 g/mol. Its IUPAC name is N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-iodo-2,6-dimethylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID21215048
Molecular FormulaC19H18IN3O3S
Molecular Weight495.34 g/mol
Exact Mass495.01
IUPAC NameN-(4-iodo-2,6-dimethylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(I)cc(C)c1NC(=O)CSc1nnc(COc2ccccc2)o1
InChIInChI=1S/C19H18IN3O3S/c1-12-8-14(20)9-13(2)18(12)21-16(24)11-27-19-23-22-17(26-19)10-25-15-6-4-3-5-7-15/h3-9H,10-11H2,1-2H3,(H,21,24)
InChIKeyKDCFBDAELYXOQE-UHFFFAOYSA-N
XLogP4.60
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.34
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126013347
N-(4-fluoro-2-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3530873
2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 126345116
N-(4-fluorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1157896
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 112786963
N-(2,4-dimethoxyphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4041118
N-(2,5-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1276560
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3142513
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3920663
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4259947
N-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126013956
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126364462

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 21215048) is N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1cc(I)cc(C)c1NC(=O)CSc1nnc(COc2ccccc2)o1.
What is the InChIKey of N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is KDCFBDAELYXOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN3O3S/c1-12-8-14(20)9-13(2)18(12)21-16(24)11-27-19-23-22-17(26-19)10-25-15-6-4-3-5-7-15/h3-9H,10-11H2,1-2H3,(H,21,24).
What are the key properties of N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 495.34 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 21215048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).