3-(1,3-benzothiazol-2-yl)-1-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea

C32H41N5OS — CID 24852870

About 3-(1,3-benzothiazol-2-yl)-1-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea

3-(1,3-benzothiazol-2-yl)-1-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea (PubChem CID 24852870) has the molecular formula C32H41N5OS and a molecular weight of 543.78 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-1-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea
• PubChem CID: 24852870
• Molecular Formula: C32H41N5OS
• Molecular Weight: 543.78 g/mol
• Exact Mass: 543.30
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-1-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea
• SMILES: CN(C)CC(C)(C)CNCCN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1nc2ccccc2s1
• InChI: InChI=1S/C32H41N5OS/c1-32(2,24-36(3)4)23-33-20-22-37(31(38)35-30-34-28-17-11-12-18-29(28)39-30)21-19-27(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-18,27,33H,19-24H2,1-4H3,(H,34,35,38)
• InChIKey: MLFHTGGBDCTOND-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.78
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea (CID 24852870) is 3-(1,3-benzothiazol-2-yl)-1-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea is CN(C)CC(C)(C)CNCCN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1nc2ccccc2s1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea?

The InChIKey is MLFHTGGBDCTOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5OS/c1-32(2,24-36(3)4)23-33-20-22-37(31(38)35-30-34-28-17-11-12-18-29(28)39-30)21-19-27(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-18,27,33H,19-24H2,1-4H3,(H,34,35,38).

What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea?

3-(1,3-benzothiazol-2-yl)-1-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea has a molecular weight of 543.78 g/mol, XLogP of 6.53, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-1-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea is sourced from PubChem (CID 24852870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).