N-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide

C21H22FN3O3S — CID 78858650

IUPACN-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide
SMILESCc1ccc(OCc2nnc(SC(C(=O)Nc3ccccc3F)C(C)C)o2)cc1
InChIInChI=1S/C21H22FN3O3S/c1-13(2)19(20(26)23-17-7-5-4-6-16(17)22)29-21-25-24-18(28-21)12-27-15-10-8-14(3)9-11-15/h4-11,13,19H,12H2,1-3H3,(H,23,26)
InChIKeyOPCYFSJMELUFGC-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.85
Rot. Bonds8

About N-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide

N-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide (PubChem CID 78858650) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide
PubChem CID78858650
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC NameN-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide
SMILESCc1ccc(OCc2nnc(SC(C(=O)Nc3ccccc3F)C(C)C)o2)cc1
InChIInChI=1S/C21H22FN3O3S/c1-13(2)19(20(26)23-17-7-5-4-6-16(17)22)29-21-25-24-18(28-21)12-27-15-10-8-14(3)9-11-15/h4-11,13,19H,12H2,1-3H3,(H,23,26)
InChIKeyOPCYFSJMELUFGC-UHFFFAOYSA-N
XLogP4.85
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide with MolForge

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 42889115
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide
CID 126024053
(2R)-N-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7612344
N-(2-fluorophenyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 42896417
1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 55602991
1-(2-fluorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335464
N-(2,5-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1276560
2-[(4-methylphenoxy)methyl]-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 55602706
methyl 4-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 38842983
N-(2,5-difluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7611741
N-(4-fluoro-2-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3530873
5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82044133

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide?
The IUPAC name of N-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide (CID 78858650) is N-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide is Cc1ccc(OCc2nnc(SC(C(=O)Nc3ccccc3F)C(C)C)o2)cc1.
What is the InChIKey of N-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide?
The InChIKey is OPCYFSJMELUFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-13(2)19(20(26)23-17-7-5-4-6-16(17)22)29-21-25-24-18(28-21)12-27-15-10-8-14(3)9-11-15/h4-11,13,19H,12H2,1-3H3,(H,23,26).
What are the key properties of N-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide?
N-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide has a molecular weight of 415.49 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 78858650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).