2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

C20H18BrN3O2S — CID 17433244

IUPAC2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESO=C(C(Sc1nnc(-c2ccccc2Br)o1)c1ccccc1)N1CCCC1
InChIInChI=1S/C20H18BrN3O2S/c21-16-11-5-4-10-15(16)18-22-23-20(26-18)27-17(14-8-2-1-3-9-14)19(25)24-12-6-7-13-24/h1-5,8-11,17H,6-7,12-13H2
InChIKeyJLRCBSLLNWZVTD-UHFFFAOYSA-N
MW444.35 g/mol
LogP4.95
Rot. Bonds5

About 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 17433244) has the molecular formula C20H18BrN3O2S and a molecular weight of 444.35 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID17433244
Molecular FormulaC20H18BrN3O2S
Molecular Weight444.35 g/mol
Exact Mass443.03
IUPAC Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESO=C(C(Sc1nnc(-c2ccccc2Br)o1)c1ccccc1)N1CCCC1
InChIInChI=1S/C20H18BrN3O2S/c21-16-11-5-4-10-15(16)18-22-23-20(26-18)27-17(14-8-2-1-3-9-14)19(25)24-12-6-7-13-24/h1-5,8-11,17H,6-7,12-13H2
InChIKeyJLRCBSLLNWZVTD-UHFFFAOYSA-N
XLogP4.95
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

(2S)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7715722
(2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 8736641
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 43031631
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 135558820
(2S)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 7705178
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 7704885
(2R)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylpropanamide
CID 7500463
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 78811996
(2S)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7556794
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7698603
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyclopropylpiperidin-4-yl)acetamide
CID 86925039
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7698608

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 17433244) is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is O=C(C(Sc1nnc(-c2ccccc2Br)o1)c1ccccc1)N1CCCC1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is JLRCBSLLNWZVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2S/c21-16-11-5-4-10-15(16)18-22-23-20(26-18)27-17(14-8-2-1-3-9-14)19(25)24-12-6-7-13-24/h1-5,8-11,17H,6-7,12-13H2.
What are the key properties of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 444.35 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 17433244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).