N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide

C30H35N3O2S — CID 43960859

About N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide

N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide (PubChem CID 43960859) has the molecular formula C30H35N3O2S and a molecular weight of 501.70 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide
• PubChem CID: 43960859
• Molecular Formula: C30H35N3O2S
• Molecular Weight: 501.70 g/mol
• Exact Mass: 501.24
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide
• SMILES: CCOc1cccc2sc(N(CCN(CC)CC)C(=O)CC(c3ccccc3)c3ccccc3)nc12
• InChI: InChI=1S/C30H35N3O2S/c1-4-32(5-2)20-21-33(30-31-29-26(35-6-3)18-13-19-27(29)36-30)28(34)22-25(23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-19,25H,4-6,20-22H2,1-3H3
• InChIKey: KBGIACYOIKFJFV-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.70
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide (CID 43960859) is N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide is CCOc1cccc2sc(N(CCN(CC)CC)C(=O)CC(c3ccccc3)c3ccccc3)nc12.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide?

The InChIKey is KBGIACYOIKFJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2S/c1-4-32(5-2)20-21-33(30-31-29-26(35-6-3)18-13-19-27(29)36-30)28(34)22-25(23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-19,25H,4-6,20-22H2,1-3H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide?

N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide has a molecular weight of 501.70 g/mol, XLogP of 6.59, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide is sourced from PubChem (CID 43960859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).