1-(3-bromophenyl)-4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one

C22H21BrN4O3S — CID 121114551

About 1-(3-bromophenyl)-4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one

1-(3-bromophenyl)-4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 121114551) has the molecular formula C22H21BrN4O3S and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• PubChem CID: 121114551
• Molecular Formula: C22H21BrN4O3S
• Molecular Weight: 501.41 g/mol
• Exact Mass: 500.05
• IUPAC Name: 1-(3-bromophenyl)-4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• SMILES: O=C(C1CC(=O)N(c2cccc(Br)c2)C1)N1CCCC(c2nnc(-c3ccsc3)o2)C1
• InChI: InChI=1S/C22H21BrN4O3S/c23-17-4-1-5-18(10-17)27-12-16(9-19(27)28)22(29)26-7-2-3-14(11-26)20-24-25-21(30-20)15-6-8-31-13-15/h1,4-6,8,10,13-14,16H,2-3,7,9,11-12H2
• InChIKey: YPIYPZXMSNZTKW-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 79.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one?

The IUPAC name of 1-(3-bromophenyl)-4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one (CID 121114551) is 1-(3-bromophenyl)-4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one.

What is the SMILES notation for 1-(3-bromophenyl)-4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one?

The canonical SMILES for 1-(3-bromophenyl)-4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one is O=C(C1CC(=O)N(c2cccc(Br)c2)C1)N1CCCC(c2nnc(-c3ccsc3)o2)C1.

What is the InChIKey of 1-(3-bromophenyl)-4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one?

The InChIKey is YPIYPZXMSNZTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3S/c23-17-4-1-5-18(10-17)27-12-16(9-19(27)28)22(29)26-7-2-3-14(11-26)20-24-25-21(30-20)15-6-8-31-13-15/h1,4-6,8,10,13-14,16H,2-3,7,9,11-12H2.

What are the key properties of 1-(3-bromophenyl)-4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one?

1-(3-bromophenyl)-4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 501.41 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 121114551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).