N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide

C28H30N4O4S2 — CID 43988196

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43988196) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43988196
• Molecular Formula: C28H30N4O4S2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.17
• IUPAC Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide
• SMILES: COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)nc12
• InChI: InChI=1S/C28H30N4O4S2/c1-19-10-15-24(36-3)25-26(19)37-28(30-25)31(18-22-9-4-6-16-29-22)27(33)21-11-13-23(14-12-21)38(34,35)32-17-7-5-8-20(32)2/h4,6,9-16,20H,5,7-8,17-18H2,1-3H3
• InChIKey: WLEXFVNSMYERQS-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide (CID 43988196) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide is COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)nc12.

What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is WLEXFVNSMYERQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S2/c1-19-10-15-24(36-3)25-26(19)37-28(30-25)31(18-22-9-4-6-16-29-22)27(33)21-11-13-23(14-12-21)38(34,35)32-17-7-5-8-20(32)2/h4,6,9-16,20H,5,7-8,17-18H2,1-3H3.

What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide?

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 550.71 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43988196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).