N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C24H28FN3O6S2 — CID 16862026

About N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16862026) has the molecular formula C24H28FN3O6S2 and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
• PubChem CID: 16862026
• Molecular Formula: C24H28FN3O6S2
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.14
• IUPAC Name: N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
• SMILES: COCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2c(OC)ccc(OC)c21
• InChI: InChI=1S/C24H28FN3O6S2/c1-32-14-13-28-21-19(33-2)10-11-20(34-3)22(21)35-24(28)26-23(29)16-5-4-12-27(15-16)36(30,31)18-8-6-17(25)7-9-18/h6-11,16H,4-5,12-15H2,1-3H3/b26-24-
• InChIKey: HRVSPKKGQJUQAN-LCUIJRPUSA-N
• XLogP: 3.03
• TPSA: 99.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?

The IUPAC name of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 16862026) is N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

What is the SMILES notation for N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?

The canonical SMILES for N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is COCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2c(OC)ccc(OC)c21.

What is the InChIKey of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?

The InChIKey is HRVSPKKGQJUQAN-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H28FN3O6S2/c1-32-14-13-28-21-19(33-2)10-11-20(34-3)22(21)35-24(28)26-23(29)16-5-4-12-27(15-16)36(30,31)18-8-6-17(25)7-9-18/h6-11,16H,4-5,12-15H2,1-3H3/b26-24-.

What are the key properties of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?

N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16862026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).