[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

C25H29N3O5S2 — CID 90606431

About [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 90606431) has the molecular formula C25H29N3O5S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

• Compound Name: [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
• PubChem CID: 90606431
• Molecular Formula: C25H29N3O5S2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.15
• IUPAC Name: [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
• SMILES: COc1cccc2sc(N3CC(OC(=O)c4ccc(S(=O)(=O)N5CC(C)CC(C)C5)cc4)C3)nc12
• InChI: InChI=1S/C25H29N3O5S2/c1-16-11-17(2)13-28(12-16)35(30,31)20-9-7-18(8-10-20)24(29)33-19-14-27(15-19)25-26-23-21(32-3)5-4-6-22(23)34-25/h4-10,16-17,19H,11-15H2,1-3H3
• InChIKey: BBBJOPGBSFFMBV-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 89.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?

The IUPAC name of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (CID 90606431) is [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.

What is the SMILES notation for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?

The canonical SMILES for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is COc1cccc2sc(N3CC(OC(=O)c4ccc(S(=O)(=O)N5CC(C)CC(C)C5)cc4)C3)nc12.

What is the InChIKey of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?

The InChIKey is BBBJOPGBSFFMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S2/c1-16-11-17(2)13-28(12-16)35(30,31)20-9-7-18(8-10-20)24(29)33-19-14-27(15-19)25-26-23-21(32-3)5-4-6-22(23)34-25/h4-10,16-17,19H,11-15H2,1-3H3.

What are the key properties of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?

[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 515.66 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 90606431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).