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

C23H26N4O3S — CID 1008030

IUPAC2-[[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1cccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)c1C
InChIInChI=1S/C23H26N4O3S/c1-17-7-6-10-20(18(17)2)29-15-21-24-25-23(30-21)31-16-22(28)27-13-11-26(12-14-27)19-8-4-3-5-9-19/h3-10H,11-16H2,1-2H3
InChIKeyQFPLTISKCCLDLD-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.71
Rot. Bonds7

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

2-[[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 1008030) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID1008030
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-[[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1cccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)c1C
InChIInChI=1S/C23H26N4O3S/c1-17-7-6-10-20(18(17)2)29-15-21-24-25-23(30-21)31-16-22(28)27-13-11-26(12-14-27)19-8-4-3-5-9-19/h3-10H,11-16H2,1-2H3
InChIKeyQFPLTISKCCLDLD-UHFFFAOYSA-N
XLogP3.71
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 1008030) is 2-[[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is Cc1cccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)c1C.
What is the InChIKey of 2-[[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is QFPLTISKCCLDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-17-7-6-10-20(18(17)2)29-15-21-24-25-23(30-21)31-16-22(28)27-13-11-26(12-14-27)19-8-4-3-5-9-19/h3-10H,11-16H2,1-2H3.
What are the key properties of 2-[[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 438.55 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 1008030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).