2-phenyl-5-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3,4-oxadiazole

C12H13N3OS — CID 97301341

IUPAC2-phenyl-5-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(S[C@@H]3CCNC3)o2)cc1
InChIInChI=1S/C12H13N3OS/c1-2-4-9(5-3-1)11-14-15-12(16-11)17-10-6-7-13-8-10/h1-5,10,13H,6-8H2/t10-/m1/s1
InChIKeyLVMDRCDQDAJECE-SNVBAGLBSA-N
MW247.32 g/mol
LogP2.19
Rot. Bonds3

About 2-phenyl-5-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3,4-oxadiazole

2-phenyl-5-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3,4-oxadiazole (PubChem CID 97301341) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-phenyl-5-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3,4-oxadiazole
PubChem CID97301341
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-phenyl-5-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(S[C@@H]3CCNC3)o2)cc1
InChIInChI=1S/C12H13N3OS/c1-2-4-9(5-3-1)11-14-15-12(16-11)17-10-6-7-13-8-10/h1-5,10,13H,6-8H2/t10-/m1/s1
InChIKeyLVMDRCDQDAJECE-SNVBAGLBSA-N
XLogP2.19
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3,4-oxadiazole (CID 97301341) is 2-phenyl-5-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3,4-oxadiazole is c1ccc(-c2nnc(S[C@@H]3CCNC3)o2)cc1.
What is the InChIKey of 2-phenyl-5-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3,4-oxadiazole?
The InChIKey is LVMDRCDQDAJECE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-2-4-9(5-3-1)11-14-15-12(16-11)17-10-6-7-13-8-10/h1-5,10,13H,6-8H2/t10-/m1/s1.
What are the key properties of 2-phenyl-5-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3,4-oxadiazole?
2-phenyl-5-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3,4-oxadiazole has a molecular weight of 247.32 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 97301341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).