2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C19H17BrN4O4S — CID 653267

IUPAC2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)o1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H17BrN4O4S/c20-14-5-3-13(4-6-14)17-21-22-19(28-17)29-12-16(25)23-7-9-24(10-8-23)18(26)15-2-1-11-27-15/h1-6,11H,7-10,12H2
InChIKeyLOPPIYYPPWGJMA-UHFFFAOYSA-N
MW477.34 g/mol
LogP3.17
Rot. Bonds5

About 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 653267) has the molecular formula C19H17BrN4O4S and a molecular weight of 477.34 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID653267
Molecular FormulaC19H17BrN4O4S
Molecular Weight477.34 g/mol
Exact Mass476.02
IUPAC Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)o1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H17BrN4O4S/c20-14-5-3-13(4-6-14)17-21-22-19(28-17)29-12-16(25)23-7-9-24(10-8-23)18(26)15-2-1-11-27-15/h1-6,11H,7-10,12H2
InChIKeyLOPPIYYPPWGJMA-UHFFFAOYSA-N
XLogP3.17
TPSA92.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 653267) is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is O=C(CSc1nnc(-c2ccc(Br)cc2)o1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is LOPPIYYPPWGJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O4S/c20-14-5-3-13(4-6-14)17-21-22-19(28-17)29-12-16(25)23-7-9-24(10-8-23)18(26)15-2-1-11-27-15/h1-6,11H,7-10,12H2.
What are the key properties of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 477.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 653267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).