N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide

C20H20FN3O3S — CID 46418975

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
SMILESCOc1ccc(CN(C)C(=O)c2ccccc2SCc2nc(C)no2)cc1F
InChIInChI=1S/C20H20FN3O3S/c1-13-22-19(27-23-13)12-28-18-7-5-4-6-15(18)20(25)24(2)11-14-8-9-17(26-3)16(21)10-14/h4-10H,11-12H2,1-3H3
InChIKeyWLIYYAIOWBKQMJ-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.09
Rot. Bonds7

About N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide

N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide (PubChem CID 46418975) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
PubChem CID46418975
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
SMILESCOc1ccc(CN(C)C(=O)c2ccccc2SCc2nc(C)no2)cc1F
InChIInChI=1S/C20H20FN3O3S/c1-13-22-19(27-23-13)12-28-18-7-5-4-6-15(18)20(25)24(2)11-14-8-9-17(26-3)16(21)10-14/h4-10H,11-12H2,1-3H3
InChIKeyWLIYYAIOWBKQMJ-UHFFFAOYSA-N
XLogP4.09
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 55534980
N-[1-(2-methoxyphenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 43043831
N-(3-amino-4-methylpentyl)-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 119659056
2-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 78796966
N-[(3-fluoro-4-methoxyphenyl)methyl]-N,3-dimethyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 78831346
2-benzamido-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 78796586
(4-methylsulfanylphenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 46530236
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 18115905
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[2-(2-methylphenyl)ethyl]benzamide
CID 33186980
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 46530154
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylsulfanylmethyl)benzamide
CID 86978090
N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51185304

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide (CID 46418975) is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide is COc1ccc(CN(C)C(=O)c2ccccc2SCc2nc(C)no2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide?
The InChIKey is WLIYYAIOWBKQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-13-22-19(27-23-13)12-28-18-7-5-4-6-15(18)20(25)24(2)11-14-8-9-17(26-3)16(21)10-14/h4-10H,11-12H2,1-3H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide?
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide has a molecular weight of 401.46 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 46418975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).