N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide

C27H26FN3O3S — CID 70690042

About N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide

N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide (PubChem CID 70690042) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide
• PubChem CID: 70690042
• Molecular Formula: C27H26FN3O3S
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.17
• IUPAC Name: N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide
• SMILES: Cc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4occc34)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C27H26FN3O3S/c1-16-5-3-6-20(15-29-26(32)22-7-4-8-23-21(22)13-14-34-23)31(16)27(33)24-25(35-17(2)30-24)18-9-11-19(28)12-10-18/h4,7-14,16,20H,3,5-6,15H2,1-2H3,(H,29,32)/t16-,20-/m0/s1
• InChIKey: OZQQWERPXKWLAA-JXFKEZNVSA-N
• XLogP: 5.82
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide?

The IUPAC name of N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide (CID 70690042) is N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide.

What is the SMILES notation for N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide?

The canonical SMILES for N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide is Cc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4occc34)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1.

What is the InChIKey of N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide?

The InChIKey is OZQQWERPXKWLAA-JXFKEZNVSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-16-5-3-6-20(15-29-26(32)22-7-4-8-23-21(22)13-14-34-23)31(16)27(33)24-25(35-17(2)30-24)18-9-11-19(28)12-10-18/h4,7-14,16,20H,3,5-6,15H2,1-2H3,(H,29,32)/t16-,20-/m0/s1.

What are the key properties of N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide?

N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide is sourced from PubChem (CID 70690042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).