3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(4-methylsulfinylphenyl)methyl]aniline

C17H17N3O2S — CID 75385140

IUPAC3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(4-methylsulfinylphenyl)methyl]aniline
SMILESCc1nc(-c2cccc(NCc3ccc(S(C)=O)cc3)c2)no1
InChIInChI=1S/C17H17N3O2S/c1-12-19-17(20-22-12)14-4-3-5-15(10-14)18-11-13-6-8-16(9-7-13)23(2)21/h3-10,18H,11H2,1-2H3
InChIKeyQUZXDINKMWGQJJ-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.39
Rot. Bonds5

About 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(4-methylsulfinylphenyl)methyl]aniline

3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(4-methylsulfinylphenyl)methyl]aniline (PubChem CID 75385140) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(4-methylsulfinylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(4-methylsulfinylphenyl)methyl]aniline
PubChem CID75385140
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(4-methylsulfinylphenyl)methyl]aniline
SMILESCc1nc(-c2cccc(NCc3ccc(S(C)=O)cc3)c2)no1
InChIInChI=1S/C17H17N3O2S/c1-12-19-17(20-22-12)14-4-3-5-15(10-14)18-11-13-6-8-16(9-7-13)23(2)21/h3-10,18H,11H2,1-2H3
InChIKeyQUZXDINKMWGQJJ-UHFFFAOYSA-N
XLogP3.39
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
CID 71913483
3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole
CID 58044592
N-[4-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]phenyl]acetamide
CID 50777698
3-[3-[5-[3,5-bis[3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,2,4-oxadiazole
CID 67475214
N-cyclohexyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
CID 70002094
2-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]propan-1-amine
CID 11149259
N-(3-ethylphenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 46321576
N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
CID 143877565
2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethanamine
CID 170868647
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methylpyrimidin-4-yl)aniline
CID 86778784
1-cyclopropyl-3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 46321521
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde
CID 7060547

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(4-methylsulfinylphenyl)methyl]aniline?
The IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(4-methylsulfinylphenyl)methyl]aniline (CID 75385140) is 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(4-methylsulfinylphenyl)methyl]aniline.
What is the SMILES notation for 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(4-methylsulfinylphenyl)methyl]aniline?
The canonical SMILES for 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(4-methylsulfinylphenyl)methyl]aniline is Cc1nc(-c2cccc(NCc3ccc(S(C)=O)cc3)c2)no1.
What is the InChIKey of 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(4-methylsulfinylphenyl)methyl]aniline?
The InChIKey is QUZXDINKMWGQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-12-19-17(20-22-12)14-4-3-5-15(10-14)18-11-13-6-8-16(9-7-13)23(2)21/h3-10,18H,11H2,1-2H3.
What are the key properties of 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(4-methylsulfinylphenyl)methyl]aniline?
3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(4-methylsulfinylphenyl)methyl]aniline has a molecular weight of 327.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(4-methylsulfinylphenyl)methyl]aniline is sourced from PubChem (CID 75385140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).