1-[4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]phenyl]pyrrolidin-2-one

C24H25N3O2S — CID 9318121

About 1-[4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]phenyl]pyrrolidin-2-one

1-[4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]phenyl]pyrrolidin-2-one (PubChem CID 9318121) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-[4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]phenyl]pyrrolidin-2-one
• PubChem CID: 9318121
• Molecular Formula: C24H25N3O2S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.17
• IUPAC Name: 1-[4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]phenyl]pyrrolidin-2-one
• SMILES: O=C(CN1CCC(c2nc3ccccc3s2)CC1)c1ccc(N2CCCC2=O)cc1
• InChI: InChI=1S/C24H25N3O2S/c28-21(17-7-9-19(10-8-17)27-13-3-6-23(27)29)16-26-14-11-18(12-15-26)24-25-20-4-1-2-5-22(20)30-24/h1-2,4-5,7-10,18H,3,6,11-16H2
• InChIKey: BKNKIEDCRYTDOJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 53.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]phenyl]pyrrolidin-2-one?

The IUPAC name of 1-[4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]phenyl]pyrrolidin-2-one (CID 9318121) is 1-[4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]phenyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]phenyl]pyrrolidin-2-one?

The canonical SMILES for 1-[4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]phenyl]pyrrolidin-2-one is O=C(CN1CCC(c2nc3ccccc3s2)CC1)c1ccc(N2CCCC2=O)cc1.

What is the InChIKey of 1-[4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]phenyl]pyrrolidin-2-one?

The InChIKey is BKNKIEDCRYTDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c28-21(17-7-9-19(10-8-17)27-13-3-6-23(27)29)16-26-14-11-18(12-15-26)24-25-20-4-1-2-5-22(20)30-24/h1-2,4-5,7-10,18H,3,6,11-16H2.

What are the key properties of 1-[4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]phenyl]pyrrolidin-2-one?

1-[4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]phenyl]pyrrolidin-2-one has a molecular weight of 419.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 9318121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).