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

C51H54N6O4S2 — CID 159109586

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

methyl 4-[[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoate;methyl 4-[[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate (PubChem CID 159109586) has the molecular formula C51H54N6O4S2 and a molecular weight of 879.16 g/mol. Its IUPAC name is methyl 4-[[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoate;methyl 4-[[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoate;methyl 4-[[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
• PubChem CID: 159109586
• Molecular Formula: C51H54N6O4S2
• Molecular Weight: 879.16 g/mol
• Exact Mass: 878.36
• IUPAC Name: methyl 4-[[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoate;methyl 4-[[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CN(C)c2nc(-c3ccc(N)cc3)cs2)cc1.COC(=O)c1ccc(CN(C)c2nc(-c3ccc(NCc4ccc(C5CCCCC5)cc4)cc3)cs2)cc1
• InChI: InChI=1S/C32H35N3O2S.C19H19N3O2S/c1-35(21-24-10-14-28(15-11-24)31(36)37-2)32-34-30(22-38-32)27-16-18-29(19-17-27)33-20-23-8-12-26(13-9-23)25-6-4-3-5-7-25;1-22(11-13-3-5-15(6-4-13)18(23)24-2)19-21-17(12-25-19)14-7-9-16(20)10-8-14/h8-19,22,25,33H,3-7,20-21H2,1-2H3;3-10,12H,11,20H2,1-2H3
• InChIKey: KEHWSZUVDSKSBD-UHFFFAOYSA-N
• XLogP: 11.71
• 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	11.71
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 methyl 4-[[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoate;methyl 4-[[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate?

The IUPAC name of methyl 4-[[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoate;methyl 4-[[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate (CID 159109586) is methyl 4-[[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoate;methyl 4-[[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate.

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

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

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

The InChIKey is KEHWSZUVDSKSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O2S.C19H19N3O2S/c1-35(21-24-10-14-28(15-11-24)31(36)37-2)32-34-30(22-38-32)27-16-18-29(19-17-27)33-20-23-8-12-26(13-9-23)25-6-4-3-5-7-25;1-22(11-13-3-5-15(6-4-13)18(23)24-2)19-21-17(12-25-19)14-7-9-16(20)10-8-14/h8-19,22,25,33H,3-7,20-21H2,1-2H3;3-10,12H,11,20H2,1-2H3.

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

methyl 4-[[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoate;methyl 4-[[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate has a molecular weight of 879.16 g/mol, XLogP of 11.71, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoate;methyl 4-[[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate is sourced from PubChem (CID 159109586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).