2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole

C13H15N3OS — CID 3571196

IUPAC2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole
SMILESc1ccc(CSc2nnc(C3CCCN3)o2)cc1
InChIInChI=1S/C13H15N3OS/c1-2-5-10(6-3-1)9-18-13-16-15-12(17-13)11-7-4-8-14-11/h1-3,5-6,11,14H,4,7-9H2
InChIKeyOIUXDNFIIPLWDV-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.79
Rot. Bonds4

About 2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole

2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole (PubChem CID 3571196) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole
PubChem CID3571196
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole
SMILESc1ccc(CSc2nnc(C3CCCN3)o2)cc1
InChIInChI=1S/C13H15N3OS/c1-2-5-10(6-3-1)9-18-13-16-15-12(17-13)11-7-4-8-14-11/h1-3,5-6,11,14H,4,7-9H2
InChIKeyOIUXDNFIIPLWDV-UHFFFAOYSA-N
XLogP2.79
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-fluorophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole
CID 3722561
2-[(4-bromophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride
CID 16957787
2-[(4-bromophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
CID 22694256
2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride
CID 665565
2-[(2-chlorophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride
CID 16957802
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole chloride
CID 53351366
2-propan-2-ylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole
CID 4888633
N-(2-ethylphenyl)-2-[(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 75064472
N-(2,6-dimethylphenyl)-2-[(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3928995
N,N-dimethyl-2-[[5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 6356344
N-(2,5-dimethylphenyl)-2-[[5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2772020
2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride
CID 22694265

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole (CID 3571196) is 2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole is c1ccc(CSc2nnc(C3CCCN3)o2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole?
The InChIKey is OIUXDNFIIPLWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-5-10(6-3-1)9-18-13-16-15-12(17-13)11-7-4-8-14-11/h1-3,5-6,11,14H,4,7-9H2.
What are the key properties of 2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole?
2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole has a molecular weight of 261.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 3571196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).