N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride

C22H28ClN3O2S2 — CID 44930922

About N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride (PubChem CID 44930922) has the molecular formula C22H28ClN3O2S2 and a molecular weight of 466.07 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride
• PubChem CID: 44930922
• Molecular Formula: C22H28ClN3O2S2
• Molecular Weight: 466.07 g/mol
• Exact Mass: 465.13
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride
• SMILES: COc1ccc2sc(N(CCCN(C)C)C(=O)CCSc3ccccc3)nc2c1.Cl
• InChI: InChI=1S/C22H27N3O2S2.ClH/c1-24(2)13-7-14-25(21(26)12-15-28-18-8-5-4-6-9-18)22-23-19-16-17(27-3)10-11-20(19)29-22;/h4-6,8-11,16H,7,12-15H2,1-3H3;1H
• InChIKey: XFQSGQWGAWIJMR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.07
LogP ≤ 5	5.19
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-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride?

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride (CID 44930922) is N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride?

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride is COc1ccc2sc(N(CCCN(C)C)C(=O)CCSc3ccccc3)nc2c1.Cl.

What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride?

The InChIKey is XFQSGQWGAWIJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S2.ClH/c1-24(2)13-7-14-25(21(26)12-15-28-18-8-5-4-6-9-18)22-23-19-16-17(27-3)10-11-20(19)29-22;/h4-6,8-11,16H,7,12-15H2,1-3H3;1H.

What are the key properties of N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride?

N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride has a molecular weight of 466.07 g/mol, XLogP of 5.19, 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-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride is sourced from PubChem (CID 44930922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).