N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide

C24H31N3O2S2 — CID 41324687

About N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide

N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 41324687) has the molecular formula C24H31N3O2S2 and a molecular weight of 457.67 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
• PubChem CID: 41324687
• Molecular Formula: C24H31N3O2S2
• Molecular Weight: 457.67 g/mol
• Exact Mass: 457.19
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
• SMILES: COc1ccc(SCCC(=O)N(CCCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1
• InChI: InChI=1S/C24H31N3O2S2/c1-17-15-18(2)23-21(16-17)25-24(31-23)27(13-6-12-26(3)4)22(28)11-14-30-20-9-7-19(29-5)8-10-20/h7-10,15-16H,6,11-14H2,1-5H3
• InChIKey: UTCBIJNPOTXHBA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide (CID 41324687) is N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide is COc1ccc(SCCC(=O)N(CCCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?

The InChIKey is UTCBIJNPOTXHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S2/c1-17-15-18(2)23-21(16-17)25-24(31-23)27(13-6-12-26(3)4)22(28)11-14-30-20-9-7-19(29-5)8-10-20/h7-10,15-16H,6,11-14H2,1-5H3.

What are the key properties of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?

N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 457.67 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 41324687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).