3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C27H28N4O5S2 — CID 67401428

About 3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 67401428) has the molecular formula C27H28N4O5S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• PubChem CID: 67401428
• Molecular Formula: C27H28N4O5S2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.15
• IUPAC Name: 3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• SMILES: COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(Nc4cccc(-c5ncco5)c4)CC3)s2)c1
• InChI: InChI=1S/C27H28N4O5S2/c1-35-23-7-3-4-19(17-23)26(32)29-18-24-8-9-25(37-24)38(33,34)31-13-10-21(11-14-31)30-22-6-2-5-20(16-22)27-28-12-15-36-27/h2-9,12,15-17,21,30H,10-11,13-14,18H2,1H3,(H,29,32)
• InChIKey: ILIGCNQOFDPHDK-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The IUPAC name of 3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 67401428) is 3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The canonical SMILES for 3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(Nc4cccc(-c5ncco5)c4)CC3)s2)c1.

What is the InChIKey of 3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The InChIKey is ILIGCNQOFDPHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S2/c1-35-23-7-3-4-19(17-23)26(32)29-18-24-8-9-25(37-24)38(33,34)31-13-10-21(11-14-31)30-22-6-2-5-20(16-22)27-28-12-15-36-27/h2-9,12,15-17,21,30H,10-11,13-14,18H2,1H3,(H,29,32).

What are the key properties of 3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 552.68 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 67401428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).