cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

C40H46N2O4S — CID 145468963

About cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 145468963) has the molecular formula C40H46N2O4S and a molecular weight of 650.89 g/mol. Its IUPAC name is cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
• PubChem CID: 145468963
• Molecular Formula: C40H46N2O4S
• Molecular Weight: 650.89 g/mol
• Exact Mass: 650.32
• IUPAC Name: cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
• SMILES: CCOC(=O)/C(C)=C\C(C)=C\c1nc(C(N)Cc2ccc(OCc3ccccc3)cc2)sc1-c1ccccc1.O=CC1CCCCC1
• InChI: InChI=1S/C33H34N2O3S.C7H12O/c1-4-37-33(36)24(3)19-23(2)20-30-31(27-13-9-6-10-14-27)39-32(35-30)29(34)21-25-15-17-28(18-16-25)38-22-26-11-7-5-8-12-26;8-6-7-4-2-1-3-5-7/h5-20,29H,4,21-22,34H2,1-3H3;6-7H,1-5H2/b23-20+,24-19-
• InChIKey: MXHDEPPISNRPAK-FECJQPJTSA-N
• XLogP: 9.31
• TPSA: 91.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.89
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

The IUPAC name of cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (CID 145468963) is cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

What is the SMILES notation for cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

The canonical SMILES for cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is CCOC(=O)/C(C)=C\C(C)=C\c1nc(C(N)Cc2ccc(OCc3ccccc3)cc2)sc1-c1ccccc1.O=CC1CCCCC1.

What is the InChIKey of cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

The InChIKey is MXHDEPPISNRPAK-FECJQPJTSA-N. The full InChI is InChI=1S/C33H34N2O3S.C7H12O/c1-4-37-33(36)24(3)19-23(2)20-30-31(27-13-9-6-10-14-27)39-32(35-30)29(34)21-25-15-17-28(18-16-25)38-22-26-11-7-5-8-12-26;8-6-7-4-2-1-3-5-7/h5-20,29H,4,21-22,34H2,1-3H3;6-7H,1-5H2/b23-20+,24-19-;.

What are the key properties of cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 650.89 g/mol, XLogP of 9.31, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 145468963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).