N-[2-[(S)-(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]thiophene-2-carboxamide

C27H28N2O3S — CID 92500976

About N-[2-[(S)-(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]thiophene-2-carboxamide

N-[2-[(S)-(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]thiophene-2-carboxamide (PubChem CID 92500976) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[2-[(S)-(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(S)-(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]thiophene-2-carboxamide
• PubChem CID: 92500976
• Molecular Formula: C27H28N2O3S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.18
• IUPAC Name: N-[2-[(S)-(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]thiophene-2-carboxamide
• SMILES: COc1cccc([C@@H](c2oc3ccccc3c2NC(=O)c2cccs2)N2CCC(C)CC2)c1
• InChI: InChI=1S/C27H28N2O3S/c1-18-12-14-29(15-13-18)25(19-7-5-8-20(17-19)31-2)26-24(21-9-3-4-10-22(21)32-26)28-27(30)23-11-6-16-33-23/h3-11,16-18,25H,12-15H2,1-2H3,(H,28,30)/t25-/m0/s1
• InChIKey: AWEKUZGVQRYWDV-VWLOTQADSA-N
• XLogP: 6.58
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(S)-(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[(S)-(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]thiophene-2-carboxamide (CID 92500976) is N-[2-[(S)-(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[(S)-(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[(S)-(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]thiophene-2-carboxamide is COc1cccc([C@@H](c2oc3ccccc3c2NC(=O)c2cccs2)N2CCC(C)CC2)c1.

What is the InChIKey of N-[2-[(S)-(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]thiophene-2-carboxamide?

The InChIKey is AWEKUZGVQRYWDV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-18-12-14-29(15-13-18)25(19-7-5-8-20(17-19)31-2)26-24(21-9-3-4-10-22(21)32-26)28-27(30)23-11-6-16-33-23/h3-11,16-18,25H,12-15H2,1-2H3,(H,28,30)/t25-/m0/s1.

What are the key properties of N-[2-[(S)-(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]thiophene-2-carboxamide?

N-[2-[(S)-(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]thiophene-2-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(S)-(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 92500976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).