N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methylacetamide

C27H30ClN3O3S — CID 125007268

About N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methylacetamide (PubChem CID 125007268) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methylacetamide
• PubChem CID: 125007268
• Molecular Formula: C27H30ClN3O3S
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.17
• IUPAC Name: N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methylacetamide
• SMILES: Cc1ncsc1C(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N(C)Cc2ccccc2)C1
• InChI: InChI=1S/C27H30ClN3O3S/c1-20-25(35-19-29-20)26(33)31-13-7-12-27(17-31,18-34-23-11-6-10-22(28)14-23)15-24(32)30(2)16-21-8-4-3-5-9-21/h3-6,8-11,14,19H,7,12-13,15-18H2,1-2H3/t27-/m0/s1
• InChIKey: UMJSBFOGBNSULJ-MHZLTWQESA-N
• XLogP: 5.46
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methylacetamide?

The IUPAC name of N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methylacetamide (CID 125007268) is N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methylacetamide.

What is the SMILES notation for N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methylacetamide?

The canonical SMILES for N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methylacetamide is Cc1ncsc1C(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N(C)Cc2ccccc2)C1.

What is the InChIKey of N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methylacetamide?

The InChIKey is UMJSBFOGBNSULJ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-20-25(35-19-29-20)26(33)31-13-7-12-27(17-31,18-34-23-11-6-10-22(28)14-23)15-24(32)30(2)16-21-8-4-3-5-9-21/h3-6,8-11,14,19H,7,12-13,15-18H2,1-2H3/t27-/m0/s1.

What are the key properties of N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methylacetamide?

N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methylacetamide has a molecular weight of 512.08 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 125007268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).