1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one

C18H22N4O2S — CID 9225905

About 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one

1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one (PubChem CID 9225905) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
• PubChem CID: 9225905
• Molecular Formula: C18H22N4O2S
• Molecular Weight: 358.47 g/mol
• Exact Mass: 358.15
• IUPAC Name: 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
• SMILES: O=C(CN1CCCC1=O)N1CCN(Cc2nc3ccccc3s2)CC1
• InChI: InChI=1S/C18H22N4O2S/c23-17-6-3-7-22(17)13-18(24)21-10-8-20(9-11-21)12-16-19-14-4-1-2-5-15(14)25-16/h1-2,4-5H,3,6-13H2
• InChIKey: LEYWMLUJHXTNFU-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 56.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.47
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one (CID 9225905) is 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one.

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

The canonical SMILES for 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one is O=C(CN1CCCC1=O)N1CCN(Cc2nc3ccccc3s2)CC1.

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

The InChIKey is LEYWMLUJHXTNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-17-6-3-7-22(17)13-18(24)21-10-8-20(9-11-21)12-16-19-14-4-1-2-5-15(14)25-16/h1-2,4-5H,3,6-13H2.

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

1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one has a molecular weight of 358.47 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one is sourced from PubChem (CID 9225905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).