1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide

C23H26FN3O5S2 — CID 16862073

About 1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide (PubChem CID 16862073) has the molecular formula C23H26FN3O5S2 and a molecular weight of 507.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
• PubChem CID: 16862073
• Molecular Formula: C23H26FN3O5S2
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.13
• IUPAC Name: 1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
• SMILES: COCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2cc(OC)ccc21
• InChI: InChI=1S/C23H26FN3O5S2/c1-31-13-12-27-20-10-7-18(32-2)14-21(20)33-23(27)25-22(28)16-4-3-11-26(15-16)34(29,30)19-8-5-17(24)6-9-19/h5-10,14,16H,3-4,11-13,15H2,1-2H3/b25-23-
• InChIKey: XFZSHKVLAGQYOA-BZZOAKBMSA-N
• XLogP: 3.03
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide (CID 16862073) is 1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide is COCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2cc(OC)ccc21.

What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide?

The InChIKey is XFZSHKVLAGQYOA-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H26FN3O5S2/c1-31-13-12-27-20-10-7-18(32-2)14-21(20)33-23(27)25-22(28)16-4-3-11-26(15-16)34(29,30)19-8-5-17(24)6-9-19/h5-10,14,16H,3-4,11-13,15H2,1-2H3/b25-23-.

What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide?

1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide is sourced from PubChem (CID 16862073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).