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

C22H20N4O4S — CID 90563892

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

1-(3,5-dimethoxyphenyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea (PubChem CID 90563892) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3,5-dimethoxyphenyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
• PubChem CID: 90563892
• Molecular Formula: C22H20N4O4S
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.12
• IUPAC Name: 1-(3,5-dimethoxyphenyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
• SMILES: COc1cc(NC(=O)Nc2ccccc2Cc2nc(-c3cccs3)no2)cc(OC)c1
• InChI: InChI=1S/C22H20N4O4S/c1-28-16-11-15(12-17(13-16)29-2)23-22(27)24-18-7-4-3-6-14(18)10-20-25-21(26-30-20)19-8-5-9-31-19/h3-9,11-13H,10H2,1-2H3,(H2,23,24,27)
• InChIKey: UELYYGDMJFODEY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 98.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea (CID 90563892) is 1-(3,5-dimethoxyphenyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea.

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

The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea is COc1cc(NC(=O)Nc2ccccc2Cc2nc(-c3cccs3)no2)cc(OC)c1.

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

The InChIKey is UELYYGDMJFODEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-28-16-11-15(12-17(13-16)29-2)23-22(27)24-18-7-4-3-6-14(18)10-20-25-21(26-30-20)19-8-5-9-31-19/h3-9,11-13H,10H2,1-2H3,(H2,23,24,27).

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

1-(3,5-dimethoxyphenyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea has a molecular weight of 436.49 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethoxyphenyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea is sourced from PubChem (CID 90563892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).