N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride

C26H34ClFN4O3S2 — CID 44925369

About N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (PubChem CID 44925369) has the molecular formula C26H34ClFN4O3S2 and a molecular weight of 569.17 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
• PubChem CID: 44925369
• Molecular Formula: C26H34ClFN4O3S2
• Molecular Weight: 569.17 g/mol
• Exact Mass: 568.17
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)c1nc2ccc(F)cc2s1.Cl
• InChI: InChI=1S/C26H33FN4O3S2.ClH/c1-4-29(5-2)16-17-31(26-28-23-11-8-21(27)18-24(23)35-26)25(32)20-6-9-22(10-7-20)36(33,34)30-14-12-19(3)13-15-30;/h6-11,18-19H,4-5,12-17H2,1-3H3;1H
• InChIKey: HIQVUGVYXAPSDT-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.17
LogP ≤ 5	5.27
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-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (CID 44925369) is N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)c1nc2ccc(F)cc2s1.Cl.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?

The InChIKey is HIQVUGVYXAPSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3S2.ClH/c1-4-29(5-2)16-17-31(26-28-23-11-8-21(27)18-24(23)35-26)25(32)20-6-9-22(10-7-20)36(33,34)30-14-12-19(3)13-15-30;/h6-11,18-19H,4-5,12-17H2,1-3H3;1H.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?

N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride has a molecular weight of 569.17 g/mol, XLogP of 5.27, 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-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44925369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).