N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C25H30N4O5S2 — CID 44960759

About N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 44960759) has the molecular formula C25H30N4O5S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
• PubChem CID: 44960759
• Molecular Formula: C25H30N4O5S2
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.17
• IUPAC Name: N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
• SMILES: COCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)sc2cc(NC(C)=O)ccc21
• InChI: InChI=1S/C25H30N4O5S2/c1-17-4-7-21(8-5-17)36(32,33)28-12-10-19(11-13-28)24(31)27-25-29(14-15-34-3)22-9-6-20(26-18(2)30)16-23(22)35-25/h4-9,16,19H,10-15H2,1-3H3,(H,26,30)/b27-25-
• InChIKey: SISHKBNMYMAODS-RFBIWTDZSA-N
• XLogP: 3.14
• TPSA: 110.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?

The IUPAC name of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 44960759) is N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

What is the SMILES notation for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?

The canonical SMILES for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is COCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)sc2cc(NC(C)=O)ccc21.

What is the InChIKey of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?

The InChIKey is SISHKBNMYMAODS-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H30N4O5S2/c1-17-4-7-21(8-5-17)36(32,33)28-12-10-19(11-13-28)24(31)27-25-29(14-15-34-3)22-9-6-20(26-18(2)30)16-23(22)35-25/h4-9,16,19H,10-15H2,1-3H3,(H,26,30)/b27-25-.

What are the key properties of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?

N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 44960759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).