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

C22H27N3OS2 — CID 41046350

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

N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide (PubChem CID 41046350) has the molecular formula C22H27N3OS2 and a molecular weight of 413.61 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
• PubChem CID: 41046350
• Molecular Formula: C22H27N3OS2
• Molecular Weight: 413.61 g/mol
• Exact Mass: 413.16
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
• SMILES: CSc1cccc(C(=O)N(CCCN(C)C)c2nc3cc(C)cc(C)c3s2)c1
• InChI: InChI=1S/C22H27N3OS2/c1-15-12-16(2)20-19(13-15)23-22(28-20)25(11-7-10-24(3)4)21(26)17-8-6-9-18(14-17)27-5/h6,8-9,12-14H,7,10-11H2,1-5H3
• InChIKey: VKKCRYGCCVAGHE-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.61
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide (CID 41046350) is N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide.

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

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide is CSc1cccc(C(=O)N(CCCN(C)C)c2nc3cc(C)cc(C)c3s2)c1.

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

The InChIKey is VKKCRYGCCVAGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS2/c1-15-12-16(2)20-19(13-15)23-22(28-20)25(11-7-10-24(3)4)21(26)17-8-6-9-18(14-17)27-5/h6,8-9,12-14H,7,10-11H2,1-5H3.

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

N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide has a molecular weight of 413.61 g/mol, XLogP of 5.23, 7 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-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide is sourced from PubChem (CID 41046350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).