N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide

C25H25Cl2N3O3S — CID 93014463

About N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 93014463) has the molecular formula C25H25Cl2N3O3S and a molecular weight of 518.47 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 93014463
• Molecular Formula: C25H25Cl2N3O3S
• Molecular Weight: 518.47 g/mol
• Exact Mass: 517.10
• IUPAC Name: N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccc(OCc2nc(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)c3ccc(Cl)cc3Cl)cs2)cc1
• InChI: InChI=1S/C25H25Cl2N3O3S/c1-15-6-9-17(10-7-15)33-13-23-28-22(14-34-23)25(32)30-21-5-3-2-4-20(21)29-24(31)18-11-8-16(26)12-19(18)27/h6-12,14,20-21H,2-5,13H2,1H3,(H,29,31)(H,30,32)/t20-,21-/m0/s1
• InChIKey: LMBYKUSDTOCOOG-SFTDATJTSA-N
• XLogP: 5.81
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 93014463) is N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide is Cc1ccc(OCc2nc(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)c3ccc(Cl)cc3Cl)cs2)cc1.

What is the InChIKey of N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is LMBYKUSDTOCOOG-SFTDATJTSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3S/c1-15-6-9-17(10-7-15)33-13-23-28-22(14-34-23)25(32)30-21-5-3-2-4-20(21)29-24(31)18-11-8-16(26)12-19(18)27/h6-12,14,20-21H,2-5,13H2,1H3,(H,29,31)(H,30,32)/t20-,21-/m0/s1.

What are the key properties of N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 518.47 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).