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

C27H31N3O2S — CID 43964764

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

N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethoxynaphthalene-1-carboxamide (PubChem CID 43964764) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethoxynaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethoxynaphthalene-1-carboxamide
• PubChem CID: 43964764
• Molecular Formula: C27H31N3O2S
• Molecular Weight: 461.63 g/mol
• Exact Mass: 461.21
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethoxynaphthalene-1-carboxamide
• SMILES: CCOc1ccc2ccccc2c1C(=O)N(CCCN(C)C)c1nc2c(C)c(C)ccc2s1
• InChI: InChI=1S/C27H31N3O2S/c1-6-32-22-14-13-20-10-7-8-11-21(20)24(22)26(31)30(17-9-16-29(4)5)27-28-25-19(3)18(2)12-15-23(25)33-27/h7-8,10-15H,6,9,16-17H2,1-5H3
• InChIKey: WIFUWFJGJFFJLU-UHFFFAOYSA-N
• XLogP: 6.06
• 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	461.63
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethoxynaphthalene-1-carboxamide (CID 43964764) is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethoxynaphthalene-1-carboxamide.

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

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethoxynaphthalene-1-carboxamide is CCOc1ccc2ccccc2c1C(=O)N(CCCN(C)C)c1nc2c(C)c(C)ccc2s1.

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

The InChIKey is WIFUWFJGJFFJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-6-32-22-14-13-20-10-7-8-11-21(20)24(22)26(31)30(17-9-16-29(4)5)27-28-25-19(3)18(2)12-15-23(25)33-27/h7-8,10-15H,6,9,16-17H2,1-5H3.

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

N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethoxynaphthalene-1-carboxamide has a molecular weight of 461.63 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethoxynaphthalene-1-carboxamide is sourced from PubChem (CID 43964764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).