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

C36H40N2O6S — CID 23024086

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

1-ethoxycarbonyloxyethyl 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate (PubChem CID 23024086) has the molecular formula C36H40N2O6S and a molecular weight of 628.79 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate.

Molecular Properties

• Compound Name: 1-ethoxycarbonyloxyethyl 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
• PubChem CID: 23024086
• Molecular Formula: C36H40N2O6S
• Molecular Weight: 628.79 g/mol
• Exact Mass: 628.26
• IUPAC Name: 1-ethoxycarbonyloxyethyl 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
• SMILES: CCOC(=O)OC(C)OC(=O)c1ccc(CN(C)c2nc(-c3ccc(OCc4ccc(C5CCCCC5)cc4)cc3)cs2)cc1
• InChI: InChI=1S/C36H40N2O6S/c1-4-41-36(40)44-25(2)43-34(39)31-16-10-26(11-17-31)22-38(3)35-37-33(24-45-35)30-18-20-32(21-19-30)42-23-27-12-14-29(15-13-27)28-8-6-5-7-9-28/h10-21,24-25,28H,4-9,22-23H2,1-3H3
• InChIKey: CDPNVBPQUPYWCE-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 87.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.79
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate?

The IUPAC name of 1-ethoxycarbonyloxyethyl 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate (CID 23024086) is 1-ethoxycarbonyloxyethyl 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate.

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

The canonical SMILES for 1-ethoxycarbonyloxyethyl 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate is CCOC(=O)OC(C)OC(=O)c1ccc(CN(C)c2nc(-c3ccc(OCc4ccc(C5CCCCC5)cc4)cc3)cs2)cc1.

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

The InChIKey is CDPNVBPQUPYWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O6S/c1-4-41-36(40)44-25(2)43-34(39)31-16-10-26(11-17-31)22-38(3)35-37-33(24-45-35)30-18-20-32(21-19-30)42-23-27-12-14-29(15-13-27)28-8-6-5-7-9-28/h10-21,24-25,28H,4-9,22-23H2,1-3H3.

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

1-ethoxycarbonyloxyethyl 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate has a molecular weight of 628.79 g/mol, XLogP of 8.75, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxycarbonyloxyethyl 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate is sourced from PubChem (CID 23024086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).