N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

C26H34N4O4S2 — CID 43964115

About N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43964115) has the molecular formula C26H34N4O4S2 and a molecular weight of 530.72 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 43964115
• Molecular Formula: C26H34N4O4S2
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.20
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)nc2c1
• InChI: InChI=1S/C26H34N4O4S2/c1-19-8-5-6-17-30(19)36(32,33)22-12-9-20(10-13-22)25(31)29(16-7-15-28(2)3)26-27-23-18-21(34-4)11-14-24(23)35-26/h9-14,18-19H,5-8,15-17H2,1-4H3
• InChIKey: XIQYFRCXHPUJRK-UHFFFAOYSA-N
• XLogP: 4.47
• 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	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 43964115) is N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)nc2c1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is XIQYFRCXHPUJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S2/c1-19-8-5-6-17-30(19)36(32,33)22-12-9-20(10-13-22)25(31)29(16-7-15-28(2)3)26-27-23-18-21(34-4)11-14-24(23)35-26/h9-14,18-19H,5-8,15-17H2,1-4H3.

What are the key properties of N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 530.72 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43964115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).