1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]urea

C21H24N4O2S — CID 110322463

About 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]urea

1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]urea (PubChem CID 110322463) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]urea
• PubChem CID: 110322463
• Molecular Formula: C21H24N4O2S
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.16
• IUPAC Name: 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]urea
• SMILES: C=C(C)c1cccc(C(C)(C)NC(=O)NCCc2nnc(-c3cccs3)o2)c1
• InChI: InChI=1S/C21H24N4O2S/c1-14(2)15-7-5-8-16(13-15)21(3,4)23-20(26)22-11-10-18-24-25-19(27-18)17-9-6-12-28-17/h5-9,12-13H,1,10-11H2,2-4H3,(H2,22,23,26)
• InChIKey: BBMQZXGDRSELQY-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]urea?

The IUPAC name of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]urea (CID 110322463) is 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]urea.

What is the SMILES notation for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]urea?

The canonical SMILES for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)NCCc2nnc(-c3cccs3)o2)c1.

What is the InChIKey of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]urea?

The InChIKey is BBMQZXGDRSELQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14(2)15-7-5-8-16(13-15)21(3,4)23-20(26)22-11-10-18-24-25-19(27-18)17-9-6-12-28-17/h5-9,12-13H,1,10-11H2,2-4H3,(H2,22,23,26).

What are the key properties of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]urea?

1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]urea has a molecular weight of 396.52 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]urea is sourced from PubChem (CID 110322463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).