2-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-methyl-1,3,4-oxadiazole

C18H20N4O5S — CID 53175752

IUPAC2-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cc(-c4nnc(C)o4)co3)CC2)cc1
InChIInChI=1S/C18H20N4O5S/c1-13-19-20-18(27-13)14-11-17(26-12-14)28(23,24)22-9-7-21(8-10-22)15-3-5-16(25-2)6-4-15/h3-6,11-12H,7-10H2,1-2H3
InChIKeyHKTWZZBQUXLUNS-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.16
Rot. Bonds5

About 2-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-methyl-1,3,4-oxadiazole

2-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 53175752) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID53175752
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name2-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cc(-c4nnc(C)o4)co3)CC2)cc1
InChIInChI=1S/C18H20N4O5S/c1-13-19-20-18(27-13)14-11-17(26-12-14)28(23,24)22-9-7-21(8-10-22)15-3-5-16(25-2)6-4-15/h3-6,11-12H,7-10H2,1-2H3
InChIKeyHKTWZZBQUXLUNS-UHFFFAOYSA-N
XLogP2.16
TPSA101.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-methyl-1,3,4-oxadiazole
CID 53175750
2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)sulfonylfuran-3-yl]-1,3,4-oxadiazole
CID 53175761
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)furan-3-yl]-5-methyl-1,3,4-oxadiazole
CID 53175745
2-methyl-5-[5-(3-methylpiperidin-1-yl)sulfonylfuran-3-yl]-1,3,4-oxadiazole
CID 53175769
2-cyclopentyl-5-[5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-1,3,4-oxadiazole
CID 53175917
2-[5-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-5-methyl-1,3,4-oxadiazole
CID 53068043
1-(4-methoxyphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 1288689
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
2-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-propan-2-yl-1,3,4-oxadiazole
CID 53175822
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-1,3,4-oxadiazole
CID 110419116

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-methyl-1,3,4-oxadiazole (CID 53175752) is 2-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-methyl-1,3,4-oxadiazole is COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4nnc(C)o4)co3)CC2)cc1.
What is the InChIKey of 2-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is HKTWZZBQUXLUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-13-19-20-18(27-13)14-11-17(26-12-14)28(23,24)22-9-7-21(8-10-22)15-3-5-16(25-2)6-4-15/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 2-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-methyl-1,3,4-oxadiazole?
2-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 404.45 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 53175752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).