1-[[5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one

C20H22N4O4S — CID 112776710

About 1-[[5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one

1-[[5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one (PubChem CID 112776710) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-[[5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[[5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
• PubChem CID: 112776710
• Molecular Formula: C20H22N4O4S
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.14
• IUPAC Name: 1-[[5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
• SMILES: Cc1cc(C(=O)CSc2nnc(CN3CCCC3=O)o2)c(C)n1Cc1ccco1
• InChI: InChI=1S/C20H22N4O4S/c1-13-9-16(14(2)24(13)10-15-5-4-8-27-15)17(25)12-29-20-22-21-18(28-20)11-23-7-3-6-19(23)26/h4-5,8-9H,3,6-7,10-12H2,1-2H3
• InChIKey: ZVOSMNRWITWOOJ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 94.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?

The IUPAC name of 1-[[5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one (CID 112776710) is 1-[[5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[[5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?

The canonical SMILES for 1-[[5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one is Cc1cc(C(=O)CSc2nnc(CN3CCCC3=O)o2)c(C)n1Cc1ccco1.

What is the InChIKey of 1-[[5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?

The InChIKey is ZVOSMNRWITWOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-13-9-16(14(2)24(13)10-15-5-4-8-27-15)17(25)12-29-20-22-21-18(28-20)11-23-7-3-6-19(23)26/h4-5,8-9H,3,6-7,10-12H2,1-2H3.

What are the key properties of 1-[[5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?

1-[[5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 414.49 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 112776710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).