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

C29H31ClN4O2S — CID 11955189

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

3-(4-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 11955189) has the molecular formula C29H31ClN4O2S and a molecular weight of 535.11 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 3-(4-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 11955189
• Molecular Formula: C29H31ClN4O2S
• Molecular Weight: 535.11 g/mol
• Exact Mass: 534.19
• IUPAC Name: 3-(4-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
• SMILES: O=C(Nc1nc2c(Cl)cccc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
• InChI: InChI=1S/C29H31ClN4O2S/c30-25-12-7-13-26-27(25)31-28(37-26)32-29(35)34(17-16-33-18-20-36-21-19-33)15-14-24(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,24H,14-21H2,(H,31,32,35)
• InChIKey: SBRNTRWUMVKRJA-UHFFFAOYSA-N
• XLogP: 6.34
• 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	535.11
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (CID 11955189) is 3-(4-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.

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

The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is O=C(Nc1nc2c(Cl)cccc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1.

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

The InChIKey is SBRNTRWUMVKRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O2S/c30-25-12-7-13-26-27(25)31-28(37-26)32-29(35)34(17-16-33-18-20-36-21-19-33)15-14-24(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,24H,14-21H2,(H,31,32,35).

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

3-(4-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 535.11 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 11955189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).