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

C29H32N4O2S — CID 11955191

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

3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 11955191) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 11955191
• Molecular Formula: C29H32N4O2S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.22
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
• SMILES: O=C(Nc1nc2ccccc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
• InChI: InChI=1S/C29H32N4O2S/c34-29(31-28-30-26-13-7-8-14-27(26)36-28)33(18-17-32-19-21-35-22-20-32)16-15-25(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-14,25H,15-22H2,(H,30,31,34)
• InChIKey: GCEKXNZJEPZBBC-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (CID 11955191) is 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.

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

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is O=C(Nc1nc2ccccc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1.

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

The InChIKey is GCEKXNZJEPZBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2S/c34-29(31-28-30-26-13-7-8-14-27(26)36-28)33(18-17-32-19-21-35-22-20-32)16-15-25(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-14,25H,15-22H2,(H,30,31,34).

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

3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 500.67 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 11955191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).