2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C20H19ClN4O2S — CID 2155780

IUPAC2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H19ClN4O2S/c21-17-9-5-4-8-16(17)19-22-23-20(27-19)28-14-18(26)25-12-10-24(11-13-25)15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyXSEZVDPVAIUYRY-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.83
Rot. Bonds5

About 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 2155780) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID2155780
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Name2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H19ClN4O2S/c21-17-9-5-4-8-16(17)19-22-23-20(27-19)28-14-18(26)25-12-10-24(11-13-25)15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyXSEZVDPVAIUYRY-UHFFFAOYSA-N
XLogP3.83
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 2155780) is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is XSEZVDPVAIUYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c21-17-9-5-4-8-16(17)19-22-23-20(27-19)28-14-18(26)25-12-10-24(11-13-25)15-6-2-1-3-7-15/h1-9H,10-14H2.
What are the key properties of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 414.92 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2155780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).