4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide

C28H31N3OS — CID 43964153

About 4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide

4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43964153) has the molecular formula C28H31N3OS and a molecular weight of 457.64 g/mol. Its IUPAC name is 4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43964153
• Molecular Formula: C28H31N3OS
• Molecular Weight: 457.64 g/mol
• Exact Mass: 457.22
• IUPAC Name: 4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(Cc4ccccc4)cc3)nc2c1C
• InChI: InChI=1S/C28H31N3OS/c1-20-11-16-25-26(21(20)2)29-28(33-25)31(18-8-17-30(3)4)27(32)24-14-12-23(13-15-24)19-22-9-6-5-7-10-22/h5-7,9-16H,8,17-19H2,1-4H3
• InChIKey: HVYGPDVYUKUSEK-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.64
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 43964153) is 4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide is Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(Cc4ccccc4)cc3)nc2c1C.

What is the InChIKey of 4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is HVYGPDVYUKUSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3OS/c1-20-11-16-25-26(21(20)2)29-28(33-25)31(18-8-17-30(3)4)27(32)24-14-12-23(13-15-24)19-22-9-6-5-7-10-22/h5-7,9-16H,8,17-19H2,1-4H3.

What are the key properties of 4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?

4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 457.64 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43964153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).