ethyl 4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]benzoate;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate

C51H54N6O4S2 — CID 158568690

About ethyl 4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]benzoate;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate

ethyl 4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]benzoate;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate (PubChem CID 158568690) has the molecular formula C51H54N6O4S2 and a molecular weight of 879.16 g/mol. Its IUPAC name is ethyl 4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]benzoate;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]benzoate;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate
• PubChem CID: 158568690
• Molecular Formula: C51H54N6O4S2
• Molecular Weight: 879.16 g/mol
• Exact Mass: 878.36
• IUPAC Name: ethyl 4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]benzoate;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate
• SMILES: CCOC(=O)c1ccc(N(C)c2nc(-c3ccc(N)cc3)cs2)cc1.CCOC(=O)c1ccc(N(C)c2nc(-c3ccc(NCc4ccc(C5CCCCC5)cc4)cc3)cs2)cc1
• InChI: InChI=1S/C32H35N3O2S.C19H19N3O2S/c1-3-37-31(36)27-15-19-29(20-16-27)35(2)32-34-30(22-38-32)26-13-17-28(18-14-26)33-21-23-9-11-25(12-10-23)24-7-5-4-6-8-24;1-3-24-18(23)14-6-10-16(11-7-14)22(2)19-21-17(12-25-19)13-4-8-15(20)9-5-13/h9-20,22,24,33H,3-8,21H2,1-2H3;4-12H,3,20H2,1-2H3
• InChIKey: HRUQHDGCSBACNW-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 122.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.16
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]benzoate;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate?

The IUPAC name of ethyl 4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]benzoate;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate (CID 158568690) is ethyl 4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]benzoate;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate.

What is the SMILES notation for ethyl 4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]benzoate;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate?

The canonical SMILES for ethyl 4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]benzoate;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate is CCOC(=O)c1ccc(N(C)c2nc(-c3ccc(N)cc3)cs2)cc1.CCOC(=O)c1ccc(N(C)c2nc(-c3ccc(NCc4ccc(C5CCCCC5)cc4)cc3)cs2)cc1.

What is the InChIKey of ethyl 4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]benzoate;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate?

The InChIKey is HRUQHDGCSBACNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O2S.C19H19N3O2S/c1-3-37-31(36)27-15-19-29(20-16-27)35(2)32-34-30(22-38-32)26-13-17-28(18-14-26)33-21-23-9-11-25(12-10-23)24-7-5-4-6-8-24;1-3-24-18(23)14-6-10-16(11-7-14)22(2)19-21-17(12-25-19)13-4-8-15(20)9-5-13/h9-20,22,24,33H,3-8,21H2,1-2H3;4-12H,3,20H2,1-2H3.

What are the key properties of ethyl 4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]benzoate;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate?

ethyl 4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]benzoate;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate has a molecular weight of 879.16 g/mol, XLogP of 12.75, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]benzoate;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate is sourced from PubChem (CID 158568690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).