3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide

C20H18N4O3S — CID 71296596

IUPAC3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCc2nc(CSc3nc4ccccc4o3)no2)c1
InChIInChI=1S/C20H18N4O3S/c1-13-5-4-6-14(11-13)21-18(25)9-10-19-23-17(24-27-19)12-28-20-22-15-7-2-3-8-16(15)26-20/h2-8,11H,9-10,12H2,1H3,(H,21,25)
InChIKeyKFBUXAZBANCHIH-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.38
Rot. Bonds7

About 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide

3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide (PubChem CID 71296596) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide
PubChem CID71296596
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCc2nc(CSc3nc4ccccc4o3)no2)c1
InChIInChI=1S/C20H18N4O3S/c1-13-5-4-6-14(11-13)21-18(25)9-10-19-23-17(24-27-19)12-28-20-22-15-7-2-3-8-16(15)26-20/h2-8,11H,9-10,12H2,1H3,(H,21,25)
InChIKeyKFBUXAZBANCHIH-UHFFFAOYSA-N
XLogP4.38
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-bromo-3-methylphenyl)propanamide
CID 50810405
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46366787
N-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809706
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 50810529
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 50810467
N-(4-chloro-2-methylphenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 22587116
N-(2,4-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809749
N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 71296643
N-(5-methyl-1,2-oxazol-3-yl)-3-[3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50810039
N-(2-fluorophenyl)-3-[3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809949
3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide
CID 71296603

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide?
The IUPAC name of 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide (CID 71296596) is 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide.
What is the SMILES notation for 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide?
The canonical SMILES for 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)CCc2nc(CSc3nc4ccccc4o3)no2)c1.
What is the InChIKey of 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide?
The InChIKey is KFBUXAZBANCHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-13-5-4-6-14(11-13)21-18(25)9-10-19-23-17(24-27-19)12-28-20-22-15-7-2-3-8-16(15)26-20/h2-8,11H,9-10,12H2,1H3,(H,21,25).
What are the key properties of 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide?
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide has a molecular weight of 394.46 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 71296596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).