N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

C25H25N3O5S3 — CID 16828473

About N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 16828473) has the molecular formula C25H25N3O5S3 and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
• PubChem CID: 16828473
• Molecular Formula: C25H25N3O5S3
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.10
• IUPAC Name: N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
• SMILES: COc1cccc2cc(-c3csc(NC(=O)C4CCN(S(=O)(=O)c5ccc(SC)cc5)CC4)n3)oc12
• InChI: InChI=1S/C25H25N3O5S3/c1-32-21-5-3-4-17-14-22(33-23(17)21)20-15-35-25(26-20)27-24(29)16-10-12-28(13-11-16)36(30,31)19-8-6-18(34-2)7-9-19/h3-9,14-16H,10-13H2,1-2H3,(H,26,27,29)
• InChIKey: MSMAVMDWVVMVNN-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 101.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?

The IUPAC name of N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (CID 16828473) is N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.

What is the SMILES notation for N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?

The canonical SMILES for N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is COc1cccc2cc(-c3csc(NC(=O)C4CCN(S(=O)(=O)c5ccc(SC)cc5)CC4)n3)oc12.

What is the InChIKey of N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?

The InChIKey is MSMAVMDWVVMVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S3/c1-32-21-5-3-4-17-14-22(33-23(17)21)20-15-35-25(26-20)27-24(29)16-10-12-28(13-11-16)36(30,31)19-8-6-18(34-2)7-9-19/h3-9,14-16H,10-13H2,1-2H3,(H,26,27,29).

What are the key properties of N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?

N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16828473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).