N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-ethoxynaphthalene-1-carboxamide

C25H25F2N3O2S — CID 43964758

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-ethoxynaphthalene-1-carboxamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-ethoxynaphthalene-1-carboxamide (PubChem CID 43964758) has the molecular formula C25H25F2N3O2S and a molecular weight of 469.56 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-ethoxynaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-ethoxynaphthalene-1-carboxamide
• PubChem CID: 43964758
• Molecular Formula: C25H25F2N3O2S
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.16
• IUPAC Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-ethoxynaphthalene-1-carboxamide
• SMILES: CCOc1ccc2ccccc2c1C(=O)N(CCCN(C)C)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C25H25F2N3O2S/c1-4-32-20-11-10-16-8-5-6-9-18(16)22(20)24(31)30(13-7-12-29(2)3)25-28-23-19(27)14-17(26)15-21(23)33-25/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3
• InChIKey: KSHRADZOBZIUFU-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-ethoxynaphthalene-1-carboxamide?

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-ethoxynaphthalene-1-carboxamide (CID 43964758) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-ethoxynaphthalene-1-carboxamide.

What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-ethoxynaphthalene-1-carboxamide?

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-ethoxynaphthalene-1-carboxamide is CCOc1ccc2ccccc2c1C(=O)N(CCCN(C)C)c1nc2c(F)cc(F)cc2s1.

What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-ethoxynaphthalene-1-carboxamide?

The InChIKey is KSHRADZOBZIUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O2S/c1-4-32-20-11-10-16-8-5-6-9-18(16)22(20)24(31)30(13-7-12-29(2)3)25-28-23-19(27)14-17(26)15-21(23)33-25/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3.

What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-ethoxynaphthalene-1-carboxamide?

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-ethoxynaphthalene-1-carboxamide has a molecular weight of 469.56 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-ethoxynaphthalene-1-carboxamide is sourced from PubChem (CID 43964758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).