2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C19H20N4O5S2 — CID 2095889

IUPAC2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccco4)o3)CC2)cc1
InChIInChI=1S/C19H20N4O5S2/c1-14-4-6-15(7-5-14)30(25,26)23-10-8-22(9-11-23)17(24)13-29-19-21-20-18(28-19)16-3-2-12-27-16/h2-7,12H,8-11,13H2,1H3
InChIKeySLAHWFZDSFBQEQ-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.26
Rot. Bonds6

About 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 2095889) has the molecular formula C19H20N4O5S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID2095889
Molecular FormulaC19H20N4O5S2
Molecular Weight448.53 g/mol
Exact Mass448.09
IUPAC Name2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccco4)o3)CC2)cc1
InChIInChI=1S/C19H20N4O5S2/c1-14-4-6-15(7-5-14)30(25,26)23-10-8-22(9-11-23)17(24)13-29-19-21-20-18(28-19)16-3-2-12-27-16/h2-7,12H,8-11,13H2,1H3
InChIKeySLAHWFZDSFBQEQ-UHFFFAOYSA-N
XLogP2.26
TPSA109.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 2095889) is 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccco4)o3)CC2)cc1.
What is the InChIKey of 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is SLAHWFZDSFBQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S2/c1-14-4-6-15(7-5-14)30(25,26)23-10-8-22(9-11-23)17(24)13-29-19-21-20-18(28-19)16-3-2-12-27-16/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 448.53 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 2095889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).