1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(4-cyanophenyl)urea

C20H19N5O2S — CID 72596577

About 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(4-cyanophenyl)urea

1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(4-cyanophenyl)urea (PubChem CID 72596577) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(4-cyanophenyl)urea.

Molecular Properties

• Compound Name: 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(4-cyanophenyl)urea
• PubChem CID: 72596577
• Molecular Formula: C20H19N5O2S
• Molecular Weight: 393.47 g/mol
• Exact Mass: 393.13
• IUPAC Name: 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(4-cyanophenyl)urea
• SMILES: CC(C)(C)c1cnc(C=Cc2cnc(NC(=O)Nc3ccc(C#N)cc3)s2)o1
• InChI: InChI=1S/C20H19N5O2S/c1-20(2,3)16-12-22-17(27-16)9-8-15-11-23-19(28-15)25-18(26)24-14-6-4-13(10-21)5-7-14/h4-9,11-12H,1-3H3,(H2,23,24,25,26)
• InChIKey: YIGOYJYTWMHEMR-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 103.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.47
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(4-cyanophenyl)urea?

The IUPAC name of 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(4-cyanophenyl)urea (CID 72596577) is 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(4-cyanophenyl)urea.

What is the SMILES notation for 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(4-cyanophenyl)urea?

The canonical SMILES for 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(4-cyanophenyl)urea is CC(C)(C)c1cnc(C=Cc2cnc(NC(=O)Nc3ccc(C#N)cc3)s2)o1.

What is the InChIKey of 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(4-cyanophenyl)urea?

The InChIKey is YIGOYJYTWMHEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-20(2,3)16-12-22-17(27-16)9-8-15-11-23-19(28-15)25-18(26)24-14-6-4-13(10-21)5-7-14/h4-9,11-12H,1-3H3,(H2,23,24,25,26).

What are the key properties of 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(4-cyanophenyl)urea?

1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(4-cyanophenyl)urea has a molecular weight of 393.47 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(4-cyanophenyl)urea is sourced from PubChem (CID 72596577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).