N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C27H37ClN4O3S2 — CID 44929593

About N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44929593) has the molecular formula C27H37ClN4O3S2 and a molecular weight of 565.21 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44929593
• Molecular Formula: C27H37ClN4O3S2
• Molecular Weight: 565.21 g/mol
• Exact Mass: 564.20
• IUPAC Name: N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)sc2c1.Cl
• InChI: InChI=1S/C27H36N4O3S2.ClH/c1-19-7-12-24-25(16-19)35-27(28-24)31(14-6-13-29(4)5)26(32)22-8-10-23(11-9-22)36(33,34)30-17-20(2)15-21(3)18-30;/h7-12,16,20-21H,6,13-15,17-18H2,1-5H3;1H
• InChIKey: QMCLGOLHYDVYHE-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.21
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44929593) is N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)sc2c1.Cl.

What is the InChIKey of N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is QMCLGOLHYDVYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S2.ClH/c1-19-7-12-24-25(16-19)35-27(28-24)31(14-6-13-29(4)5)26(32)22-8-10-23(11-9-22)36(33,34)30-17-20(2)15-21(3)18-30;/h7-12,16,20-21H,6,13-15,17-18H2,1-5H3;1H.

What are the key properties of N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 565.21 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44929593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).