5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide

C26H26ClN3O3S — CID 42473090

About 5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide

5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 42473090) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is 5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 42473090
• Molecular Formula: C26H26ClN3O3S
• Molecular Weight: 496.03 g/mol
• Exact Mass: 495.14
• IUPAC Name: 5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• SMILES: CN(Cc1cscn1)C(=O)c1cc2cc(C3(O)CCN(Cc4ccc(Cl)cc4)CC3)ccc2o1
• InChI: InChI=1S/C26H26ClN3O3S/c1-29(15-22-16-34-17-28-22)25(31)24-13-19-12-20(4-7-23(19)33-24)26(32)8-10-30(11-9-26)14-18-2-5-21(27)6-3-18/h2-7,12-13,16-17,32H,8-11,14-15H2,1H3
• InChIKey: FSFLCYUAKXORFG-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 69.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.03
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of 5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide (CID 42473090) is 5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide is CN(Cc1cscn1)C(=O)c1cc2cc(C3(O)CCN(Cc4ccc(Cl)cc4)CC3)ccc2o1.

What is the InChIKey of 5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide?

The InChIKey is FSFLCYUAKXORFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c1-29(15-22-16-34-17-28-22)25(31)24-13-19-12-20(4-7-23(19)33-24)26(32)8-10-30(11-9-26)14-18-2-5-21(27)6-3-18/h2-7,12-13,16-17,32H,8-11,14-15H2,1H3.

What are the key properties of 5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide?

5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 496.03 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 42473090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).