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

C14H19N3O2S — CID 75507029

IUPAC2-(methylsulfinylmethyl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline
SMILESCC(C)c1nc(CNc2ccccc2CS(C)=O)no1
InChIInChI=1S/C14H19N3O2S/c1-10(2)14-16-13(17-19-14)8-15-12-7-5-4-6-11(12)9-20(3)18/h4-7,10,15H,8-9H2,1-3H3
InChIKeyYNRLKVXGTXOMES-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.68
Rot. Bonds6

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

2-(methylsulfinylmethyl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline (PubChem CID 75507029) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-(methylsulfinylmethyl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-(methylsulfinylmethyl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline
PubChem CID75507029
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-(methylsulfinylmethyl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline
SMILESCC(C)c1nc(CNc2ccccc2CS(C)=O)no1
InChIInChI=1S/C14H19N3O2S/c1-10(2)14-16-13(17-19-14)8-15-12-7-5-4-6-11(12)9-20(3)18/h4-7,10,15H,8-9H2,1-3H3
InChIKeyYNRLKVXGTXOMES-UHFFFAOYSA-N
XLogP2.68
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 82471879
5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole
CID 125137894
(2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide
CID 97306982
3-methoxy-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazin-2-amine
CID 134703199
2-methyl-3-phenyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cycloprop-2-ene-1-carboxamide
CID 131903974
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propan-2-ylsulfanylaniline
CID 75512994
2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid
CID 61497413
N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1H-indazole-3-carboxamide
CID 86285787
2-phenyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
CID 50755040
(1R)-1-(5-methylfuran-2-yl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 99820946
3-butyl-5-propan-2-yl-1,2,4-oxadiazole
CID 123624408
N-[2-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetamide
CID 119139107

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfinylmethyl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The IUPAC name of 2-(methylsulfinylmethyl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline (CID 75507029) is 2-(methylsulfinylmethyl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-(methylsulfinylmethyl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The canonical SMILES for 2-(methylsulfinylmethyl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline is CC(C)c1nc(CNc2ccccc2CS(C)=O)no1.
What is the InChIKey of 2-(methylsulfinylmethyl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The InChIKey is YNRLKVXGTXOMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-10(2)14-16-13(17-19-14)8-15-12-7-5-4-6-11(12)9-20(3)18/h4-7,10,15H,8-9H2,1-3H3.
What are the key properties of 2-(methylsulfinylmethyl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline?
2-(methylsulfinylmethyl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline has a molecular weight of 293.39 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfinylmethyl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline is sourced from PubChem (CID 75507029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).