(2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium

C21H23ClN3O2S+ — CID 8528983

IUPAC(2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
SMILESCc1ccc(-c2nnc(SC[C@H]3C[NH+](Cc4ccccc4Cl)CCO3)o2)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-15-6-8-16(9-7-15)20-23-24-21(27-20)28-14-18-13-25(10-11-26-18)12-17-4-2-3-5-19(17)22/h2-9,18H,10-14H2,1H3/p+1/t18-/m1/s1
InChIKeyDOARAJHXYHAODW-GOSISDBHSA-O
MW416.95 g/mol
LogP3.27
Rot. Bonds6

About (2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium

(2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium (PubChem CID 8528983) has the molecular formula C21H23ClN3O2S+ and a molecular weight of 416.95 g/mol. Its IUPAC name is (2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium.

Molecular Properties

Compound Name(2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
PubChem CID8528983
Molecular FormulaC21H23ClN3O2S+
Molecular Weight416.95 g/mol
Exact Mass416.12
IUPAC Name(2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
SMILESCc1ccc(-c2nnc(SC[C@H]3C[NH+](Cc4ccccc4Cl)CCO3)o2)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-15-6-8-16(9-7-15)20-23-24-21(27-20)28-14-18-13-25(10-11-26-18)12-17-4-2-3-5-19(17)22/h2-9,18H,10-14H2,1H3/p+1/t18-/m1/s1
InChIKeyDOARAJHXYHAODW-GOSISDBHSA-O
XLogP3.27
TPSA52.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
CID 2567256
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CID 8529095
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine
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2-(2-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 95300425
(2S)-4-(2-methylpropyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
CID 8939890
1-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7816154
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CID 1150498
2-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 7816260
2-ethylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35766151
N-[(2-chlorophenyl)methyl]-3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 55481973
N-[(2-chlorophenyl)methyl]-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 51303445
3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal
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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium?
The IUPAC name of (2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium (CID 8528983) is (2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium.
What is the SMILES notation for (2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium?
The canonical SMILES for (2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium is Cc1ccc(-c2nnc(SC[C@H]3C[NH+](Cc4ccccc4Cl)CCO3)o2)cc1.
What is the InChIKey of (2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium?
The InChIKey is DOARAJHXYHAODW-GOSISDBHSA-O. The full InChI is InChI=1S/C21H22ClN3O2S/c1-15-6-8-16(9-7-15)20-23-24-21(27-20)28-14-18-13-25(10-11-26-18)12-17-4-2-3-5-19(17)22/h2-9,18H,10-14H2,1H3/p+1/t18-/m1/s1.
What are the key properties of (2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium?
(2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium has a molecular weight of 416.95 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium is sourced from PubChem (CID 8528983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).