N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide

C25H29N3O4S2 — CID 23908528

About N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide

N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide (PubChem CID 23908528) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide.

Molecular Properties

• Compound Name: N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
• PubChem CID: 23908528
• Molecular Formula: C25H29N3O4S2
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.16
• IUPAC Name: N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
• SMILES: COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CC5(C)CC4CC(C)(C)C5)cc3)nc12
• InChI: InChI=1S/C25H29N3O4S2/c1-24(2)12-17-13-25(3,14-24)15-28(17)34(30,31)18-10-8-16(9-11-18)22(29)27-23-26-21-19(32-4)6-5-7-20(21)33-23/h5-11,17H,12-15H2,1-4H3,(H,26,27,29)
• InChIKey: SKNGPDZQSNBSML-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?

The IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide (CID 23908528) is N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide.

What is the SMILES notation for N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?

The canonical SMILES for N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide is COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CC5(C)CC4CC(C)(C)C5)cc3)nc12.

What is the InChIKey of N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?

The InChIKey is SKNGPDZQSNBSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-24(2)12-17-13-25(3,14-24)15-28(17)34(30,31)18-10-8-16(9-11-18)22(29)27-23-26-21-19(32-4)6-5-7-20(21)33-23/h5-11,17H,12-15H2,1-4H3,(H,26,27,29).

What are the key properties of N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?

N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide has a molecular weight of 499.66 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide is sourced from PubChem (CID 23908528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).