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

C30H32N4O3S — CID 24851944

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

3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(3-morpholin-4-yl-3-oxopropyl)urea (PubChem CID 24851944) has the molecular formula C30H32N4O3S and a molecular weight of 528.68 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(3-morpholin-4-yl-3-oxopropyl)urea.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(3-morpholin-4-yl-3-oxopropyl)urea
• PubChem CID: 24851944
• Molecular Formula: C30H32N4O3S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.22
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(3-morpholin-4-yl-3-oxopropyl)urea
• SMILES: O=C(CCN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1nc2ccccc2s1)N1CCOCC1
• InChI: InChI=1S/C30H32N4O3S/c35-28(33-19-21-37-22-20-33)16-18-34(30(36)32-29-31-26-13-7-8-14-27(26)38-29)17-15-25(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-14,25H,15-22H2,(H,31,32,36)
• InChIKey: CZTWPYLVDAABBW-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	5.60
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-(3-morpholin-4-yl-3-oxopropyl)urea?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(3-morpholin-4-yl-3-oxopropyl)urea (CID 24851944) is 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(3-morpholin-4-yl-3-oxopropyl)urea.

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

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(3-morpholin-4-yl-3-oxopropyl)urea is O=C(CCN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1nc2ccccc2s1)N1CCOCC1.

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

The InChIKey is CZTWPYLVDAABBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3S/c35-28(33-19-21-37-22-20-33)16-18-34(30(36)32-29-31-26-13-7-8-14-27(26)38-29)17-15-25(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-14,25H,15-22H2,(H,31,32,36).

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

3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(3-morpholin-4-yl-3-oxopropyl)urea has a molecular weight of 528.68 g/mol, XLogP of 5.60, 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-(3-morpholin-4-yl-3-oxopropyl)urea is sourced from PubChem (CID 24851944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).