1-(3-phenylpropyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea

C23H22N4O2S — CID 90563896

About 1-(3-phenylpropyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea

1-(3-phenylpropyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea (PubChem CID 90563896) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-phenylpropyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
• PubChem CID: 90563896
• Molecular Formula: C23H22N4O2S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.15
• IUPAC Name: 1-(3-phenylpropyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
• SMILES: O=C(NCCCc1ccccc1)Nc1ccccc1Cc1nc(-c2cccs2)no1
• InChI: InChI=1S/C23H22N4O2S/c28-23(24-14-6-10-17-8-2-1-3-9-17)25-19-12-5-4-11-18(19)16-21-26-22(27-29-21)20-13-7-15-30-20/h1-5,7-9,11-13,15H,6,10,14,16H2,(H2,24,25,28)
• InChIKey: RHSAHPGHZLYCCK-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea?

The IUPAC name of 1-(3-phenylpropyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea (CID 90563896) is 1-(3-phenylpropyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea.

What is the SMILES notation for 1-(3-phenylpropyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea?

The canonical SMILES for 1-(3-phenylpropyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea is O=C(NCCCc1ccccc1)Nc1ccccc1Cc1nc(-c2cccs2)no1.

What is the InChIKey of 1-(3-phenylpropyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea?

The InChIKey is RHSAHPGHZLYCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c28-23(24-14-6-10-17-8-2-1-3-9-17)25-19-12-5-4-11-18(19)16-21-26-22(27-29-21)20-13-7-15-30-20/h1-5,7-9,11-13,15H,6,10,14,16H2,(H2,24,25,28).

What are the key properties of 1-(3-phenylpropyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea?

1-(3-phenylpropyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea has a molecular weight of 418.52 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-phenylpropyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea is sourced from PubChem (CID 90563896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).