N-[1-[(2-chlorophenyl)methyl]-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide

C23H31ClN2O2S — CID 162847346

About N-[1-[(2-chlorophenyl)methyl]-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide

N-[1-[(2-chlorophenyl)methyl]-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide (PubChem CID 162847346) has the molecular formula C23H31ClN2O2S and a molecular weight of 435.03 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[1-[(2-chlorophenyl)methyl]-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide
• PubChem CID: 162847346
• Molecular Formula: C23H31ClN2O2S
• Molecular Weight: 435.03 g/mol
• Exact Mass: 434.18
• IUPAC Name: N-[1-[(2-chlorophenyl)methyl]-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)NC1C(c2cccs2)N(Cc2ccccc2Cl)CCC1(C)O
• InChI: InChI=1S/C23H31ClN2O2S/c1-22(2,3)14-19(27)25-21-20(18-10-7-13-29-18)26(12-11-23(21,4)28)15-16-8-5-6-9-17(16)24/h5-10,13,20-21,28H,11-12,14-15H2,1-4H3,(H,25,27)
• InChIKey: ARMKRNAUZZHOFM-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.03
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide?

The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide (CID 162847346) is N-[1-[(2-chlorophenyl)methyl]-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NC1C(c2cccs2)N(Cc2ccccc2Cl)CCC1(C)O.

What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide?

The InChIKey is ARMKRNAUZZHOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O2S/c1-22(2,3)14-19(27)25-21-20(18-10-7-13-29-18)26(12-11-23(21,4)28)15-16-8-5-6-9-17(16)24/h5-10,13,20-21,28H,11-12,14-15H2,1-4H3,(H,25,27).

What are the key properties of N-[1-[(2-chlorophenyl)methyl]-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide?

N-[1-[(2-chlorophenyl)methyl]-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide has a molecular weight of 435.03 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chlorophenyl)methyl]-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 162847346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).