N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C26H35ClN4O3S2 — CID 44923570

About N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44923570) has the molecular formula C26H35ClN4O3S2 and a molecular weight of 551.18 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44923570
• Molecular Formula: C26H35ClN4O3S2
• Molecular Weight: 551.18 g/mol
• Exact Mass: 550.18
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: Cc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)nc12.Cl
• InChI: InChI=1S/C26H34N4O3S2.ClH/c1-18-15-19(2)17-29(16-18)35(32,33)22-11-9-21(10-12-22)25(31)30(14-13-28(4)5)26-27-24-20(3)7-6-8-23(24)34-26;/h6-12,18-19H,13-17H2,1-5H3;1H
• InChIKey: MRHBILNWBZTHHK-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.18
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44923570) is N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is Cc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)nc12.Cl.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is MRHBILNWBZTHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S2.ClH/c1-18-15-19(2)17-29(16-18)35(32,33)22-11-9-21(10-12-22)25(31)30(14-13-28(4)5)26-27-24-20(3)7-6-8-23(24)34-26;/h6-12,18-19H,13-17H2,1-5H3;1H.

What are the key properties of N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 551.18 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44923570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).