2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide

C21H20ClN3O3S — CID 51962865

About 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide

2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide (PubChem CID 51962865) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 51962865
• Molecular Formula: C21H20ClN3O3S
• Molecular Weight: 429.93 g/mol
• Exact Mass: 429.09
• IUPAC Name: 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide
• SMILES: CNC(=O)[C@@H](NC(=O)c1sc(COc2ccc(Cl)cc2)nc1C)c1ccccc1
• InChI: InChI=1S/C21H20ClN3O3S/c1-13-19(29-17(24-13)12-28-16-10-8-15(22)9-11-16)21(27)25-18(20(26)23-2)14-6-4-3-5-7-14/h3-11,18H,12H2,1-2H3,(H,23,26)(H,25,27)/t18-/m0/s1
• InChIKey: FTJDABOZJGYEGV-SFHVURJKSA-N
• XLogP: 3.90
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.93
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide (CID 51962865) is 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide is CNC(=O)[C@@H](NC(=O)c1sc(COc2ccc(Cl)cc2)nc1C)c1ccccc1.

What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is FTJDABOZJGYEGV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-13-19(29-17(24-13)12-28-16-10-8-15(22)9-11-16)21(27)25-18(20(26)23-2)14-6-4-3-5-7-14/h3-11,18H,12H2,1-2H3,(H,23,26)(H,25,27)/t18-/m0/s1.

What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide?

2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 429.93 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 51962865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).