N-[(2R,3S,4R)-4-hydroxy-4-methyl-1-(pyridin-4-ylmethyl)-2-thiophen-2-ylpiperidin-3-yl]benzamide

C23H25N3O2S — CID 125418227

About N-[(2R,3S,4R)-4-hydroxy-4-methyl-1-(pyridin-4-ylmethyl)-2-thiophen-2-ylpiperidin-3-yl]benzamide

N-[(2R,3S,4R)-4-hydroxy-4-methyl-1-(pyridin-4-ylmethyl)-2-thiophen-2-ylpiperidin-3-yl]benzamide (PubChem CID 125418227) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[(2R,3S,4R)-4-hydroxy-4-methyl-1-(pyridin-4-ylmethyl)-2-thiophen-2-ylpiperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R,3S,4R)-4-hydroxy-4-methyl-1-(pyridin-4-ylmethyl)-2-thiophen-2-ylpiperidin-3-yl]benzamide
• PubChem CID: 125418227
• Molecular Formula: C23H25N3O2S
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.17
• IUPAC Name: N-[(2R,3S,4R)-4-hydroxy-4-methyl-1-(pyridin-4-ylmethyl)-2-thiophen-2-ylpiperidin-3-yl]benzamide
• SMILES: C[C@@]1(O)CCN(Cc2ccncc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1
• InChI: InChI=1S/C23H25N3O2S/c1-23(28)11-14-26(16-17-9-12-24-13-10-17)20(19-8-5-15-29-19)21(23)25-22(27)18-6-3-2-4-7-18/h2-10,12-13,15,20-21,28H,11,14,16H2,1H3,(H,25,27)/t20-,21-,23+/m0/s1
• InChIKey: LLHMKXCVLWEFLN-QNWVGRARSA-N
• XLogP: 3.64
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R)-4-hydroxy-4-methyl-1-(pyridin-4-ylmethyl)-2-thiophen-2-ylpiperidin-3-yl]benzamide?

The IUPAC name of N-[(2R,3S,4R)-4-hydroxy-4-methyl-1-(pyridin-4-ylmethyl)-2-thiophen-2-ylpiperidin-3-yl]benzamide (CID 125418227) is N-[(2R,3S,4R)-4-hydroxy-4-methyl-1-(pyridin-4-ylmethyl)-2-thiophen-2-ylpiperidin-3-yl]benzamide.

What is the SMILES notation for N-[(2R,3S,4R)-4-hydroxy-4-methyl-1-(pyridin-4-ylmethyl)-2-thiophen-2-ylpiperidin-3-yl]benzamide?

The canonical SMILES for N-[(2R,3S,4R)-4-hydroxy-4-methyl-1-(pyridin-4-ylmethyl)-2-thiophen-2-ylpiperidin-3-yl]benzamide is C[C@@]1(O)CCN(Cc2ccncc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1.

What is the InChIKey of N-[(2R,3S,4R)-4-hydroxy-4-methyl-1-(pyridin-4-ylmethyl)-2-thiophen-2-ylpiperidin-3-yl]benzamide?

The InChIKey is LLHMKXCVLWEFLN-QNWVGRARSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-23(28)11-14-26(16-17-9-12-24-13-10-17)20(19-8-5-15-29-19)21(23)25-22(27)18-6-3-2-4-7-18/h2-10,12-13,15,20-21,28H,11,14,16H2,1H3,(H,25,27)/t20-,21-,23+/m0/s1.

What are the key properties of N-[(2R,3S,4R)-4-hydroxy-4-methyl-1-(pyridin-4-ylmethyl)-2-thiophen-2-ylpiperidin-3-yl]benzamide?

N-[(2R,3S,4R)-4-hydroxy-4-methyl-1-(pyridin-4-ylmethyl)-2-thiophen-2-ylpiperidin-3-yl]benzamide has a molecular weight of 407.54 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,4R)-4-hydroxy-4-methyl-1-(pyridin-4-ylmethyl)-2-thiophen-2-ylpiperidin-3-yl]benzamide is sourced from PubChem (CID 125418227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).