(2S)-2-[[5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-4-methylsulfanylbutan-1-ol

C19H22N4O2S — CID 45236729

IUPAC(2S)-2-[[5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-4-methylsulfanylbutan-1-ol
SMILESCSCC[C@@H](CO)Nc1ccc(-c2nc(-c3ccccc3C)no2)cn1
InChIInChI=1S/C19H22N4O2S/c1-13-5-3-4-6-16(13)18-22-19(25-23-18)14-7-8-17(20-11-14)21-15(12-24)9-10-26-2/h3-8,11,15,24H,9-10,12H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyXXNWYLWFJIAGSR-HNNXBMFYSA-N
MW370.48 g/mol
LogP3.63
Rot. Bonds8

About (2S)-2-[[5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-4-methylsulfanylbutan-1-ol

(2S)-2-[[5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-4-methylsulfanylbutan-1-ol (PubChem CID 45236729) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is (2S)-2-[[5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-4-methylsulfanylbutan-1-ol
PubChem CID45236729
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name(2S)-2-[[5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-4-methylsulfanylbutan-1-ol
SMILESCSCC[C@@H](CO)Nc1ccc(-c2nc(-c3ccccc3C)no2)cn1
InChIInChI=1S/C19H22N4O2S/c1-13-5-3-4-6-16(13)18-22-19(25-23-18)14-7-8-17(20-11-14)21-15(12-24)9-10-26-2/h3-8,11,15,24H,9-10,12H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyXXNWYLWFJIAGSR-HNNXBMFYSA-N
XLogP3.63
TPSA84.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-4-methylsulfanylbutan-1-ol with MolForge

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Related Compounds

3-[2-ethyl-4-[5-[5-ethyl-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenyl]-N-(2-hydroxyethyl)propanamide
CID 44218906
(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol
CID 118264112
N-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N',N'-dimethylethane-1,2-diamine
CID 25282110
((2S)-1-{5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-2-pyrrolidinyl)methanol
CID 25455986
(1-{5-[3-(Methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-2-piperidinyl)methanol
CID 45183809
[1-[5-[3-(2-Fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-2-yl]methanol
CID 45226955
5-[3-[3-(1,3-Dihydroxypropan-2-yl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(propan-2-ylamino)pyridine-3-carbonitrile
CID 49841138
5-[3-[3-(1,3-Dihydroxypropan-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(propan-2-ylamino)pyridine-3-carbonitrile
CID 57505810
2-[[5-[3-[1-[6-(2-Aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-2-methylpropan-1-ol
CID 56944127
2-[[5-[3-[1-[6-(2-Aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propane-1,3-diol
CID 56944326
2-[[5-[3-[1-[6-(2-Aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]ethanol
CID 66828217
[4-(Cyclohexylamino)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]methanol
CID 118267214

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of (2S)-2-[[5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-4-methylsulfanylbutan-1-ol (CID 45236729) is (2S)-2-[[5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for (2S)-2-[[5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-4-methylsulfanylbutan-1-ol is CSCC[C@@H](CO)Nc1ccc(-c2nc(-c3ccccc3C)no2)cn1.
What is the InChIKey of (2S)-2-[[5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-4-methylsulfanylbutan-1-ol?
The InChIKey is XXNWYLWFJIAGSR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-13-5-3-4-6-16(13)18-22-19(25-23-18)14-7-8-17(20-11-14)21-15(12-24)9-10-26-2/h3-8,11,15,24H,9-10,12H2,1-2H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-[[5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-4-methylsulfanylbutan-1-ol?
(2S)-2-[[5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-4-methylsulfanylbutan-1-ol has a molecular weight of 370.48 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 45236729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).