4-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

C22H22FN5O3S — CID 18562082

IUPAC4-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O3S/c23-17-8-6-16(7-9-17)21(30)24-14-19-25-26-22(31-19)32-15-20(29)28-12-10-27(11-13-28)18-4-2-1-3-5-18/h1-9H,10-15H2,(H,24,30)
InChIKeyHCFGEIUQOIRANR-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.58
Rot. Bonds7

About 4-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

4-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 18562082) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID18562082
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name4-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O3S/c23-17-8-6-16(7-9-17)21(30)24-14-19-25-26-22(31-19)32-15-20(29)28-12-10-27(11-13-28)18-4-2-1-3-5-18/h1-9H,10-15H2,(H,24,30)
InChIKeyHCFGEIUQOIRANR-UHFFFAOYSA-N
XLogP2.58
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 18562082) is 4-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is HCFGEIUQOIRANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c23-17-8-6-16(7-9-17)21(30)24-14-19-25-26-22(31-19)32-15-20(29)28-12-10-27(11-13-28)18-4-2-1-3-5-18/h1-9H,10-15H2,(H,24,30).
What are the key properties of 4-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
4-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 455.52 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 18562082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).