N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide

C20H20ClF2N3OS — CID 43964653

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide (PubChem CID 43964653) has the molecular formula C20H20ClF2N3OS and a molecular weight of 423.92 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide
• PubChem CID: 43964653
• Molecular Formula: C20H20ClF2N3OS
• Molecular Weight: 423.92 g/mol
• Exact Mass: 423.10
• IUPAC Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide
• SMILES: Cc1c(Cl)ccc2sc(N(CCCN(C)C)C(=O)c3ccc(F)cc3F)nc12
• InChI: InChI=1S/C20H20ClF2N3OS/c1-12-15(21)7-8-17-18(12)24-20(28-17)26(10-4-9-25(2)3)19(27)14-6-5-13(22)11-16(14)23/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: IQMAPNMTMOUZOF-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.92
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide?

The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide (CID 43964653) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide.

What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide?

The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide is Cc1c(Cl)ccc2sc(N(CCCN(C)C)C(=O)c3ccc(F)cc3F)nc12.

What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide?

The InChIKey is IQMAPNMTMOUZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3OS/c1-12-15(21)7-8-17-18(12)24-20(28-17)26(10-4-9-25(2)3)19(27)14-6-5-13(22)11-16(14)23/h5-8,11H,4,9-10H2,1-3H3.

What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide?

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide has a molecular weight of 423.92 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide is sourced from PubChem (CID 43964653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).