2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C24H27N3O5S — CID 4175768

IUPAC2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCCOc1ccc(-c2nc(CSCC(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)o2)cc1
InChIInChI=1S/C24H27N3O5S/c1-3-30-19-8-6-18(7-9-19)23-25-20(17(2)32-23)15-33-16-22(28)26-10-12-27(13-11-26)24(29)21-5-4-14-31-21/h4-9,14H,3,10-13,15-16H2,1-2H3
InChIKeyGHAAQLIFQRHWCL-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.86
Rot. Bonds8

About 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 4175768) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID4175768
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCCOc1ccc(-c2nc(CSCC(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)o2)cc1
InChIInChI=1S/C24H27N3O5S/c1-3-30-19-8-6-18(7-9-19)23-25-20(17(2)32-23)15-33-16-22(28)26-10-12-27(13-11-26)24(29)21-5-4-14-31-21/h4-9,14H,3,10-13,15-16H2,1-2H3
InChIKeyGHAAQLIFQRHWCL-UHFFFAOYSA-N
XLogP3.86
TPSA89.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 4175768) is 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is CCOc1ccc(-c2nc(CSCC(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)o2)cc1.
What is the InChIKey of 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is GHAAQLIFQRHWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-3-30-19-8-6-18(7-9-19)23-25-20(17(2)32-23)15-33-16-22(28)26-10-12-27(13-11-26)24(29)21-5-4-14-31-21/h4-9,14H,3,10-13,15-16H2,1-2H3.
What are the key properties of 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 469.56 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4175768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).