(2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine

C20H29N3O5S — CID 8939895

IUPAC(2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine
SMILESCOc1cc(-c2nnc(SC[C@H]3CN(CC(C)C)CCO3)o2)cc(OC)c1OC
InChIInChI=1S/C20H29N3O5S/c1-13(2)10-23-6-7-27-15(11-23)12-29-20-22-21-19(28-20)14-8-16(24-3)18(26-5)17(9-14)25-4/h8-9,13,15H,6-7,10-12H2,1-5H3/t15-/m1/s1
InChIKeyJQEXXAIQURGZMV-OAHLLOKOSA-N
MW423.54 g/mol
LogP3.21
Rot. Bonds9

About (2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine

(2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine (PubChem CID 8939895) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is (2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine.

Molecular Properties

Compound Name(2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine
PubChem CID8939895
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name(2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine
SMILESCOc1cc(-c2nnc(SC[C@H]3CN(CC(C)C)CCO3)o2)cc(OC)c1OC
InChIInChI=1S/C20H29N3O5S/c1-13(2)10-23-6-7-27-15(11-23)12-29-20-22-21-19(28-20)14-8-16(24-3)18(26-5)17(9-14)25-4/h8-9,13,15H,6-7,10-12H2,1-5H3/t15-/m1/s1
InChIKeyJQEXXAIQURGZMV-OAHLLOKOSA-N
XLogP3.21
TPSA79.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7987095
(2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
CID 8939890
N-[(2R)-butan-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7857408
N-[(2S)-butan-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7857409
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-(3,5-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
4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]phenol
CID 54911442
4-methyl-5-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 61468544
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9362424
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 42963568
N-(2-methyl-6-propan-2-ylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536660

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine?
The IUPAC name of (2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine (CID 8939895) is (2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine.
What is the SMILES notation for (2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine?
The canonical SMILES for (2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine is COc1cc(-c2nnc(SC[C@H]3CN(CC(C)C)CCO3)o2)cc(OC)c1OC.
What is the InChIKey of (2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine?
The InChIKey is JQEXXAIQURGZMV-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-13(2)10-23-6-7-27-15(11-23)12-29-20-22-21-19(28-20)14-8-16(24-3)18(26-5)17(9-14)25-4/h8-9,13,15H,6-7,10-12H2,1-5H3/t15-/m1/s1.
What are the key properties of (2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine?
(2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine has a molecular weight of 423.54 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholine is sourced from PubChem (CID 8939895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).