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

C20H18BrN3O2S — CID 39806545

IUPAC[4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CSc2nnc(-c3cccc(Br)c3)o2)cc1)N1CCCC1
InChIInChI=1S/C20H18BrN3O2S/c21-17-5-3-4-16(12-17)18-22-23-20(26-18)27-13-14-6-8-15(9-7-14)19(25)24-10-1-2-11-24/h3-9,12H,1-2,10-11,13H2
InChIKeyGPZPLVLTDNXPAA-UHFFFAOYSA-N
MW444.35 g/mol
LogP5.03
Rot. Bonds5

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

[4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 39806545) has the molecular formula C20H18BrN3O2S and a molecular weight of 444.35 g/mol. Its IUPAC name is [4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID39806545
Molecular FormulaC20H18BrN3O2S
Molecular Weight444.35 g/mol
Exact Mass443.03
IUPAC Name[4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CSc2nnc(-c3cccc(Br)c3)o2)cc1)N1CCCC1
InChIInChI=1S/C20H18BrN3O2S/c21-17-5-3-4-16(12-17)18-22-23-20(26-18)27-13-14-6-8-15(9-7-14)19(25)24-10-1-2-11-24/h3-9,12H,1-2,10-11,13H2
InChIKeyGPZPLVLTDNXPAA-UHFFFAOYSA-N
XLogP5.03
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32972236
2-(3-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 16571272
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7522613
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 3633935
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7594806
[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 32970266
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5116568
1-(azepan-1-yl)-3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 851250
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pyridin-4-ylacetamide
CID 4267462
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 29428737
[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 155948637

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 39806545) is [4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(CSc2nnc(-c3cccc(Br)c3)o2)cc1)N1CCCC1.
What is the InChIKey of [4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is GPZPLVLTDNXPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2S/c21-17-5-3-4-16(12-17)18-22-23-20(26-18)27-13-14-6-8-15(9-7-14)19(25)24-10-1-2-11-24/h3-9,12H,1-2,10-11,13H2.
What are the key properties of [4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 444.35 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 39806545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).