2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C21H22N4O6S — CID 1173003

IUPAC2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1cc(OC)cc(-c2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)o2)c1
InChIInChI=1S/C21H22N4O6S/c1-28-15-10-14(11-16(12-15)29-2)19-22-23-21(31-19)32-13-18(26)24-5-7-25(8-6-24)20(27)17-4-3-9-30-17/h3-4,9-12H,5-8,13H2,1-2H3
InChIKeyZRQMAGLQDBOTFY-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.42
Rot. Bonds7

About 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 1173003) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID1173003
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1cc(OC)cc(-c2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)o2)c1
InChIInChI=1S/C21H22N4O6S/c1-28-15-10-14(11-16(12-15)29-2)19-22-23-21(31-19)32-13-18(26)24-5-7-25(8-6-24)20(27)17-4-3-9-30-17/h3-4,9-12H,5-8,13H2,1-2H3
InChIKeyZRQMAGLQDBOTFY-UHFFFAOYSA-N
XLogP2.42
TPSA111.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3323670
1-(4-benzylpiperidin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1139648
1-(4-benzylpiperazin-1-yl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 8663343
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4823126
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 860263
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38910909
2-(3,5-dimethoxyphenyl)-5-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7683396
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23887377
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 7683564
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 5023671
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1172094
3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 6978509

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 1173003) is 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is COc1cc(OC)cc(-c2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)o2)c1.
What is the InChIKey of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is ZRQMAGLQDBOTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-28-15-10-14(11-16(12-15)29-2)19-22-23-21(31-19)32-13-18(26)24-5-7-25(8-6-24)20(27)17-4-3-9-30-17/h3-4,9-12H,5-8,13H2,1-2H3.
What are the key properties of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 458.50 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1173003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).