(3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C13H14ClN3O2S — CID 104912402

IUPAC(3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESO[C@H]1CN[C@@H](c2nc(CSc3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C13H14ClN3O2S/c14-8-1-3-10(4-2-8)20-7-12-16-13(19-17-12)11-5-9(18)6-15-11/h1-4,9,11,15,18H,5-7H2/t9-,11-/m1/s1
InChIKeyVHJDEQAFOMQIBF-MWLCHTKSSA-N
MW311.79 g/mol
LogP2.41
Rot. Bonds4

About (3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

(3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 104912402) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is (3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID104912402
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name(3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESO[C@H]1CN[C@@H](c2nc(CSc3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C13H14ClN3O2S/c14-8-1-3-10(4-2-8)20-7-12-16-13(19-17-12)11-5-9(18)6-15-11/h1-4,9,11,15,18H,5-7H2/t9-,11-/m1/s1
InChIKeyVHJDEQAFOMQIBF-MWLCHTKSSA-N
XLogP2.41
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911372
(3S,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106812849
5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 114351036
(5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911302
(3S,5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912338
(3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911217
(3R,5R)-5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912230
(3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106812778
5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 86276587
(5S)-5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911379
5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 114351002
(3R,5S)-5-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911494

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 104912402) is (3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is O[C@H]1CN[C@@H](c2nc(CSc3ccc(Cl)cc3)no2)C1.
What is the InChIKey of (3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is VHJDEQAFOMQIBF-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c14-8-1-3-10(4-2-8)20-7-12-16-13(19-17-12)11-5-9(18)6-15-11/h1-4,9,11,15,18H,5-7H2/t9-,11-/m1/s1.
What are the key properties of (3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 311.79 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 104912402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).