(2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol

C21H21N3O3S — CID 135567568

IUPAC(2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol
SMILESCc1cc(C)cc(OC[C@H](O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c1
InChIInChI=1S/C21H21N3O3S/c1-13-7-14(2)9-16(8-13)26-11-15(25)12-28-21-24-23-20(27-21)18-10-22-19-6-4-3-5-17(18)19/h3-10,15,22,25H,11-12H2,1-2H3/t15-/m0/s1
InChIKeyYRVXTSBYMGELGJ-HNNXBMFYSA-N
MW395.48 g/mol
LogP4.37
Rot. Bonds7

About (2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol

(2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol (PubChem CID 135567568) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol
PubChem CID135567568
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol
SMILESCc1cc(C)cc(OC[C@H](O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c1
InChIInChI=1S/C21H21N3O3S/c1-13-7-14(2)9-16(8-13)26-11-15(25)12-28-21-24-23-20(27-21)18-10-22-19-6-4-3-5-17(18)19/h3-10,15,22,25H,11-12H2,1-2H3/t15-/m0/s1
InChIKeyYRVXTSBYMGELGJ-HNNXBMFYSA-N
XLogP4.37
TPSA84.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-(1H-indol-3-yl)-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 135798291
2-(1H-indol-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 135623350
2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 858951
1-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
CID 51222930
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 858962
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 135869360
2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 858959
2-(1H-indol-3-yl)-5-propan-2-ylsulfanyl-1,3,4-oxadiazole
CID 135667478
N-tert-butyl-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 858948
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2636938
1-(4-ethoxyphenoxy)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 51223037
2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 135813308

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol?
The IUPAC name of (2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol (CID 135567568) is (2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for (2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol?
The canonical SMILES for (2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol is Cc1cc(C)cc(OC[C@H](O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c1.
What is the InChIKey of (2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol?
The InChIKey is YRVXTSBYMGELGJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-7-14(2)9-16(8-13)26-11-15(25)12-28-21-24-23-20(27-21)18-10-22-19-6-4-3-5-17(18)19/h3-10,15,22,25H,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol?
(2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol has a molecular weight of 395.48 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 135567568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).