2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole

C17H20N2O3S — CID 94873297

IUPAC2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
SMILESc1ccc2c(c1)OC[C@H](c1nnc(SCC3CCCCC3)o1)O2
InChIInChI=1S/C17H20N2O3S/c1-2-6-12(7-3-1)11-23-17-19-18-16(22-17)15-10-20-13-8-4-5-9-14(13)21-15/h4-5,8-9,12,15H,1-3,6-7,10-11H2/t15-/m1/s1
InChIKeyBJHDYEYLYFEHTL-OAHLLOKOSA-N
MW332.43 g/mol
LogP4.25
Rot. Bonds4

About 2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole

2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole (PubChem CID 94873297) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
PubChem CID94873297
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
SMILESc1ccc2c(c1)OC[C@H](c1nnc(SCC3CCCCC3)o1)O2
InChIInChI=1S/C17H20N2O3S/c1-2-6-12(7-3-1)11-23-17-19-18-16(22-17)15-10-20-13-8-4-5-9-14(13)21-15/h4-5,8-9,12,15H,1-3,6-7,10-11H2/t15-/m1/s1
InChIKeyBJHDYEYLYFEHTL-OAHLLOKOSA-N
XLogP4.25
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 124819616
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 46670168
2-[2-(2,2-difluoroethoxy)ethylsulfanyl]-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
CID 100632728
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 27953190
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 51209163
2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
CID 55833708
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155880
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155879
2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
CID 114771029
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51209161
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41208560
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 60585413

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole (CID 94873297) is 2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole is c1ccc2c(c1)OC[C@H](c1nnc(SCC3CCCCC3)o1)O2.
What is the InChIKey of 2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole?
The InChIKey is BJHDYEYLYFEHTL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-2-6-12(7-3-1)11-23-17-19-18-16(22-17)15-10-20-13-8-4-5-9-14(13)21-15/h4-5,8-9,12,15H,1-3,6-7,10-11H2/t15-/m1/s1.
What are the key properties of 2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole?
2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole has a molecular weight of 332.43 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 94873297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).