N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide

C21H21ClN2O2S — CID 18836139

About N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 18836139) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide
• PubChem CID: 18836139
• Molecular Formula: C21H21ClN2O2S
• Molecular Weight: 400.93 g/mol
• Exact Mass: 400.10
• IUPAC Name: N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide
• SMILES: CC(C)c1ccc(OCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1
• InChI: InChI=1S/C21H21ClN2O2S/c1-14(2)16-6-8-18(9-7-16)26-13-20(25)24-21-23-12-19(27-21)11-15-4-3-5-17(22)10-15/h3-10,12,14H,11,13H2,1-2H3,(H,23,24,25)
• InChIKey: VFVHZNLDNVJUOU-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.93
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide (CID 18836139) is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide.

What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide?

The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide is CC(C)c1ccc(OCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1.

What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide?

The InChIKey is VFVHZNLDNVJUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-14(2)16-6-8-18(9-7-16)26-13-20(25)24-21-23-12-19(27-21)11-15-4-3-5-17(22)10-15/h3-10,12,14H,11,13H2,1-2H3,(H,23,24,25).

What are the key properties of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide?

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 400.93 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 18836139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).