2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone

C25H25ClN2O3S — CID 55978922

About 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone (PubChem CID 55978922) has the molecular formula C25H25ClN2O3S and a molecular weight of 469.01 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
• PubChem CID: 55978922
• Molecular Formula: C25H25ClN2O3S
• Molecular Weight: 469.01 g/mol
• Exact Mass: 468.13
• IUPAC Name: 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
• SMILES: Cc1ccc(C(=O)C2CCN(C(=O)Cc3csc(COc4ccc(Cl)cc4)n3)CC2)cc1
• InChI: InChI=1S/C25H25ClN2O3S/c1-17-2-4-18(5-3-17)25(30)19-10-12-28(13-11-19)24(29)14-21-16-32-23(27-21)15-31-22-8-6-20(26)7-9-22/h2-9,16,19H,10-15H2,1H3
• InChIKey: LFSSLKKWILEZOU-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.01
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone?

The IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone (CID 55978922) is 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone?

The canonical SMILES for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone is Cc1ccc(C(=O)C2CCN(C(=O)Cc3csc(COc4ccc(Cl)cc4)n3)CC2)cc1.

What is the InChIKey of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone?

The InChIKey is LFSSLKKWILEZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3S/c1-17-2-4-18(5-3-17)25(30)19-10-12-28(13-11-19)24(29)14-21-16-32-23(27-21)15-31-22-8-6-20(26)7-9-22/h2-9,16,19H,10-15H2,1H3.

What are the key properties of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone?

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone has a molecular weight of 469.01 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 55978922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).