2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

C16H20N2O6S — CID 9362419

IUPAC2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(SC[C@H]3CCOCO3)o2)cc(OC)c1OC
InChIInChI=1S/C16H20N2O6S/c1-19-12-6-10(7-13(20-2)14(12)21-3)15-17-18-16(24-15)25-8-11-4-5-22-9-23-11/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m1/s1
InChIKeyCUZLAAXDILHMFL-LLVKDONJSA-N
MW368.41 g/mol
LogP2.62
Rot. Bonds7

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

2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 9362419) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID9362419
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(SC[C@H]3CCOCO3)o2)cc(OC)c1OC
InChIInChI=1S/C16H20N2O6S/c1-19-12-6-10(7-13(20-2)14(12)21-3)15-17-18-16(24-15)25-8-11-4-5-22-9-23-11/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m1/s1
InChIKeyCUZLAAXDILHMFL-LLVKDONJSA-N
XLogP2.62
TPSA85.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7987095
(2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine
CID 8939895
(2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
CID 8939890
3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 8661950
2-(3,5-dimethoxyphenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8602753
2-prop-2-enylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 2274823
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 16536541
[(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 26829120
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7458545
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-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 30662789
2-(pyridin-2-ylmethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6481522

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (CID 9362419) is 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(SC[C@H]3CCOCO3)o2)cc(OC)c1OC.
What is the InChIKey of 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is CUZLAAXDILHMFL-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-19-12-6-10(7-13(20-2)14(12)21-3)15-17-18-16(24-15)25-8-11-4-5-22-9-23-11/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m1/s1.
What are the key properties of 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 368.41 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 9362419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).