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

C29H31FN4O2S — CID 73350366

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

1-(3,3-diphenylpropyl)-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 73350366) has the molecular formula C29H31FN4O2S and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 1-(3,3-diphenylpropyl)-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 73350366
• Molecular Formula: C29H31FN4O2S
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.22
• IUPAC Name: 1-(3,3-diphenylpropyl)-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
• SMILES: O=C(Nc1nc2ccc(F)cc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
• InChI: InChI=1S/C29H31FN4O2S/c30-24-11-12-26-27(21-24)37-28(31-26)32-29(35)34(16-15-33-17-19-36-20-18-33)14-13-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,21,25H,13-20H2,(H,31,32,35)
• InChIKey: YXMQVOGXMDIUOM-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(3,3-diphenylpropyl)-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea (CID 73350366) is 1-(3,3-diphenylpropyl)-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea.

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

The canonical SMILES for 1-(3,3-diphenylpropyl)-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea is O=C(Nc1nc2ccc(F)cc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1.

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

The InChIKey is YXMQVOGXMDIUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2S/c30-24-11-12-26-27(21-24)37-28(31-26)32-29(35)34(16-15-33-17-19-36-20-18-33)14-13-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,21,25H,13-20H2,(H,31,32,35).

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

1-(3,3-diphenylpropyl)-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 518.66 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-diphenylpropyl)-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 73350366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).