3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione

C22H22N6O4S — CID 24610091

About 3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione

3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione (PubChem CID 24610091) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is 3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione
• PubChem CID: 24610091
• Molecular Formula: C22H22N6O4S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.14
• IUPAC Name: 3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione
• SMILES: O=C(c1ccccc1CN1C(=O)CNC1=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1
• InChI: InChI=1S/C22H22N6O4S/c29-19-12-23-22(31)28(19)13-15-4-1-2-5-16(15)21(30)27-9-7-26(8-10-27)14-18-24-20(25-32-18)17-6-3-11-33-17/h1-6,11H,7-10,12-14H2,(H,23,31)
• InChIKey: IWIBWGOVRQPHRE-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 111.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione?

The IUPAC name of 3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione (CID 24610091) is 3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione is O=C(c1ccccc1CN1C(=O)CNC1=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1.

What is the InChIKey of 3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione?

The InChIKey is IWIBWGOVRQPHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S/c29-19-12-23-22(31)28(19)13-15-4-1-2-5-16(15)21(30)27-9-7-26(8-10-27)14-18-24-20(25-32-18)17-6-3-11-33-17/h1-6,11H,7-10,12-14H2,(H,23,31).

What are the key properties of 3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione?

3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione has a molecular weight of 466.52 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 24610091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).