N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide

C22H27N3O2S2 — CID 41045058

About N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide

N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide (PubChem CID 41045058) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
• PubChem CID: 41045058
• Molecular Formula: C22H27N3O2S2
• Molecular Weight: 429.61 g/mol
• Exact Mass: 429.15
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
• SMILES: CCN(CC)CCN(C(=O)c1cccc(SC)c1)c1nc2ccc(OC)cc2s1
• InChI: InChI=1S/C22H27N3O2S2/c1-5-24(6-2)12-13-25(21(26)16-8-7-9-18(14-16)28-4)22-23-19-11-10-17(27-3)15-20(19)29-22/h7-11,14-15H,5-6,12-13H2,1-4H3
• InChIKey: VHFGJSHFTFRDBG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide (CID 41045058) is N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide is CCN(CC)CCN(C(=O)c1cccc(SC)c1)c1nc2ccc(OC)cc2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide?

The InChIKey is VHFGJSHFTFRDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S2/c1-5-24(6-2)12-13-25(21(26)16-8-7-9-18(14-16)28-4)22-23-19-11-10-17(27-3)15-20(19)29-22/h7-11,14-15H,5-6,12-13H2,1-4H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide?

N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide has a molecular weight of 429.61 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide is sourced from PubChem (CID 41045058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).