(2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium

C21H24N3O3S+ — CID 2567256

IUPAC(2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
SMILESCOc1ccc(-c2nnc(SC[C@H]3C[NH+](Cc4ccccc4)CCO3)o2)cc1
InChIInChI=1S/C21H23N3O3S/c1-25-18-9-7-17(8-10-18)20-22-23-21(27-20)28-15-19-14-24(11-12-26-19)13-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3/p+1/t19-/m1/s1
InChIKeyRSRQELDBFXGXMC-LJQANCHMSA-O
MW398.51 g/mol
LogP2.32
Rot. Bonds7

About (2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium

(2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium (PubChem CID 2567256) has the molecular formula C21H24N3O3S+ and a molecular weight of 398.51 g/mol. Its IUPAC name is (2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium.

Molecular Properties

Compound Name(2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
PubChem CID2567256
Molecular FormulaC21H24N3O3S+
Molecular Weight398.51 g/mol
Exact Mass398.15
IUPAC Name(2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
SMILESCOc1ccc(-c2nnc(SC[C@H]3C[NH+](Cc4ccccc4)CCO3)o2)cc1
InChIInChI=1S/C21H23N3O3S/c1-25-18-9-7-17(8-10-18)20-22-23-21(27-20)28-15-19-14-24(11-12-26-19)13-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3/p+1/t19-/m1/s1
InChIKeyRSRQELDBFXGXMC-LJQANCHMSA-O
XLogP2.32
TPSA61.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium with MolForge

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Related Compounds

(2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
CID 8528983
(2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
CID 8939890
2-(3,5-dimethoxyphenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8602753
2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 134066520
2-[(3-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 7241917
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 855861
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 2555942
2-(4-methoxyphenyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2579534
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide
CID 8006465
N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 8504089
3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 2686063
2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid
CID 3889127

Frequently Asked Questions

What is the IUPAC name of (2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium?
The IUPAC name of (2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium (CID 2567256) is (2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium.
What is the SMILES notation for (2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium?
The canonical SMILES for (2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium is COc1ccc(-c2nnc(SC[C@H]3C[NH+](Cc4ccccc4)CCO3)o2)cc1.
What is the InChIKey of (2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium?
The InChIKey is RSRQELDBFXGXMC-LJQANCHMSA-O. The full InChI is InChI=1S/C21H23N3O3S/c1-25-18-9-7-17(8-10-18)20-22-23-21(27-20)28-15-19-14-24(11-12-26-19)13-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3/p+1/t19-/m1/s1.
What are the key properties of (2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium?
(2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium has a molecular weight of 398.51 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium is sourced from PubChem (CID 2567256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).