N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

C26H34N4O4S2 — CID 43958773

About N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43958773) has the molecular formula C26H34N4O4S2 and a molecular weight of 530.72 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 43958773
• Molecular Formula: C26H34N4O4S2
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.20
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CCOc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)nc12
• InChI: InChI=1S/C26H34N4O4S2/c1-5-34-22-9-6-10-23-24(22)27-26(35-23)30(17-16-28(3)4)25(31)20-11-13-21(14-12-20)36(32,33)29-15-7-8-19(2)18-29/h6,9-14,19H,5,7-8,15-18H2,1-4H3
• InChIKey: JDWQOBLYHXHGRD-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 43958773) is N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is CCOc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)nc12.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is JDWQOBLYHXHGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S2/c1-5-34-22-9-6-10-23-24(22)27-26(35-23)30(17-16-28(3)4)25(31)20-11-13-21(14-12-20)36(32,33)29-15-7-8-19(2)18-29/h6,9-14,19H,5,7-8,15-18H2,1-4H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 530.72 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43958773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).