1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea

C31H36N4O3S — CID 73356416

About 1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea

1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 73356416) has the molecular formula C31H36N4O3S and a molecular weight of 544.72 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 73356416
• Molecular Formula: C31H36N4O3S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.25
• IUPAC Name: 1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
• SMILES: CCOc1ccc2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2c1
• InChI: InChI=1S/C31H36N4O3S/c1-2-38-26-13-14-28-29(23-26)39-30(32-28)33-31(36)35(18-17-34-19-21-37-22-20-34)16-15-27(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,23,27H,2,15-22H2,1H3,(H,32,33,36)
• InChIKey: GWFMJOSUQIGWBN-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea?

The IUPAC name of 1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea (CID 73356416) is 1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea.

What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea?

The canonical SMILES for 1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea is CCOc1ccc2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2c1.

What is the InChIKey of 1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea?

The InChIKey is GWFMJOSUQIGWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3S/c1-2-38-26-13-14-28-29(23-26)39-30(32-28)33-31(36)35(18-17-34-19-21-37-22-20-34)16-15-27(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,23,27H,2,15-22H2,1H3,(H,32,33,36).

What are the key properties of 1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea?

1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 544.72 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 73356416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).