(2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium

C20H30N3O5S+ — CID 8939890

IUPAC(2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
SMILESCOc1cc(-c2nnc(SC[C@@H]3C[NH+](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/p+1/t15-/m0/s1
InChIKeyJQEXXAIQURGZMV-HNNXBMFYSA-O
MW424.54 g/mol
LogP1.79
Rot. Bonds9

About (2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium

(2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium (PubChem CID 8939890) has the molecular formula C20H30N3O5S+ and a molecular weight of 424.54 g/mol. Its IUPAC name is (2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium.

Molecular Properties

Compound Name(2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
PubChem CID8939890
Molecular FormulaC20H30N3O5S+
Molecular Weight424.54 g/mol
Exact Mass424.19
IUPAC Name(2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
SMILESCOc1cc(-c2nnc(SC[C@@H]3C[NH+](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/p+1/t15-/m0/s1
InChIKeyJQEXXAIQURGZMV-HNNXBMFYSA-O
XLogP1.79
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium 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
2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 9362419
(2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
CID 2567256
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
(2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
CID 8528983
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7458545
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
N-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9476127
2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7857401

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium?
The IUPAC name of (2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium (CID 8939890) is (2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium.
What is the SMILES notation for (2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium?
The canonical SMILES for (2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium is COc1cc(-c2nnc(SC[C@@H]3C[NH+](CC(C)C)CCO3)o2)cc(OC)c1OC.
What is the InChIKey of (2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium?
The InChIKey is JQEXXAIQURGZMV-HNNXBMFYSA-O. 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/p+1/t15-/m0/s1.
What are the key properties of (2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium?
(2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium has a molecular weight of 424.54 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium is sourced from PubChem (CID 8939890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).