2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

C16H20N2O5S — CID 7987095

IUPAC2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(SC[C@@H]3CCCO3)o2)cc(OC)c1OC
InChIInChI=1S/C16H20N2O5S/c1-19-12-7-10(8-13(20-2)14(12)21-3)15-17-18-16(23-15)24-9-11-5-4-6-22-11/h7-8,11H,4-6,9H2,1-3H3/t11-/m0/s1
InChIKeyOYLYGRNEKLRPTD-NSHDSACASA-N
MW352.41 g/mol
LogP3.03
Rot. Bonds7

About 2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 7987095) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID7987095
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(SC[C@@H]3CCCO3)o2)cc(OC)c1OC
InChIInChI=1S/C16H20N2O5S/c1-19-12-7-10(8-13(20-2)14(12)21-3)15-17-18-16(23-15)24-9-11-5-4-6-22-11/h7-8,11H,4-6,9H2,1-3H3/t11-/m0/s1
InChIKeyOYLYGRNEKLRPTD-NSHDSACASA-N
XLogP3.03
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 9362419
2-(3,5-dimethoxyphenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8602753
(2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
CID 8939890
(2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine
CID 8939895
1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1074049
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 16536546
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7458557
2-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 1467914
1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6477302
2-(oxolan-2-ylmethylsulfanyl)-5-(1H-pyrrol-2-yl)-1,3,4-oxadiazole
CID 135579827
2-(2-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 95300425
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7458545

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (CID 7987095) is 2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(SC[C@@H]3CCCO3)o2)cc(OC)c1OC.
What is the InChIKey of 2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is OYLYGRNEKLRPTD-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-19-12-7-10(8-13(20-2)14(12)21-3)15-17-18-16(23-15)24-9-11-5-4-6-22-11/h7-8,11H,4-6,9H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 352.41 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 7987095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).