1-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

C21H26N6O4S — CID 20958086

About 1-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

1-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (PubChem CID 20958086) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
• PubChem CID: 20958086
• Molecular Formula: C21H26N6O4S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.17
• IUPAC Name: 1-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
• SMILES: CN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1nnc(N2CCCC2=O)s1
• InChI: InChI=1S/C21H26N6O4S/c1-24(20-22-23-21(32-20)27-6-2-3-18(27)28)13-19(29)26-9-7-25(8-10-26)12-15-4-5-16-17(11-15)31-14-30-16/h4-5,11H,2-3,6-10,12-14H2,1H3
• InChIKey: ZKKYZCFGOBGHPJ-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 91.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (CID 20958086) is 1-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is CN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1nnc(N2CCCC2=O)s1.

What is the InChIKey of 1-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?

The InChIKey is ZKKYZCFGOBGHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-24(20-22-23-21(32-20)27-6-2-3-18(27)28)13-19(29)26-9-7-25(8-10-26)12-15-4-5-16-17(11-15)31-14-30-16/h4-5,11H,2-3,6-10,12-14H2,1H3.

What are the key properties of 1-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?

1-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one has a molecular weight of 458.54 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 20958086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).