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

C23H26N4O5S — CID 4686644

IUPAC1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc(OC)c1OC
InChIInChI=1S/C23H26N4O5S/c1-29-18-13-16(14-19(30-2)21(18)31-3)22-24-25-23(32-22)33-15-20(28)27-11-9-26(10-12-27)17-7-5-4-6-8-17/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyBRCYYWJNDZXSRZ-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.20
Rot. Bonds8

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

1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 4686644) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID4686644
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc(OC)c1OC
InChIInChI=1S/C23H26N4O5S/c1-29-18-13-16(14-19(30-2)21(18)31-3)22-24-25-23(32-22)33-15-20(28)27-11-9-26(10-12-27)17-7-5-4-6-8-17/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyBRCYYWJNDZXSRZ-UHFFFAOYSA-N
XLogP3.20
TPSA90.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 4686644) is 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1cc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc(OC)c1OC.
What is the InChIKey of 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is BRCYYWJNDZXSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-29-18-13-16(14-19(30-2)21(18)31-3)22-24-25-23(32-22)33-15-20(28)27-11-9-26(10-12-27)17-7-5-4-6-8-17/h4-8,13-14H,9-12,15H2,1-3H3.
What are the key properties of 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 470.55 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 4686644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).