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

C12H16N4O4S — CID 53175730

IUPAC2-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-1,3,4-oxadiazole
SMILESCc1nnc(-c2coc(S(=O)(=O)N3CCN(C)CC3)c2)o1
InChIInChI=1S/C12H16N4O4S/c1-9-13-14-12(20-9)10-7-11(19-8-10)21(17,18)16-5-3-15(2)4-6-16/h7-8H,3-6H2,1-2H3
InChIKeyYFRFSQUQLBYGOX-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.57
Rot. Bonds3

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

2-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-1,3,4-oxadiazole (PubChem CID 53175730) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-1,3,4-oxadiazole
PubChem CID53175730
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name2-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-1,3,4-oxadiazole
SMILESCc1nnc(-c2coc(S(=O)(=O)N3CCN(C)CC3)c2)o1
InChIInChI=1S/C12H16N4O4S/c1-9-13-14-12(20-9)10-7-11(19-8-10)21(17,18)16-5-3-15(2)4-6-16/h7-8H,3-6H2,1-2H3
InChIKeyYFRFSQUQLBYGOX-UHFFFAOYSA-N
XLogP0.57
TPSA92.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-1,3,4-oxadiazole (CID 53175730) is 2-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-1,3,4-oxadiazole is Cc1nnc(-c2coc(S(=O)(=O)N3CCN(C)CC3)c2)o1.
What is the InChIKey of 2-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-1,3,4-oxadiazole?
The InChIKey is YFRFSQUQLBYGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-9-13-14-12(20-9)10-7-11(19-8-10)21(17,18)16-5-3-15(2)4-6-16/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-1,3,4-oxadiazole?
2-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-1,3,4-oxadiazole has a molecular weight of 312.35 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 53175730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).