[(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate

C31H38N2O6S — CID 162463488

About [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate

[(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate (PubChem CID 162463488) has the molecular formula C31H38N2O6S and a molecular weight of 566.72 g/mol. Its IUPAC name is [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
• PubChem CID: 162463488
• Molecular Formula: C31H38N2O6S
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.25
• IUPAC Name: [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
• SMILES: CC(=O)O/N=C(\CC1CCCCC1O)C(=O)c1ccc(Sc2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)cc1
• InChI: InChI=1S/C31H38N2O6S/c1-21(34)39-32-27(20-24-6-4-5-7-28(24)35)29(36)22-8-12-25(13-9-22)40-26-14-10-23(11-15-26)30(37)31(2,3)33-16-18-38-19-17-33/h8-15,24,28,35H,4-7,16-20H2,1-3H3/b32-27+
• InChIKey: HQFGGWXDBAPKCX-QVAGMWBUSA-N
• XLogP: 5.17
• TPSA: 105.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate (CID 162463488) is [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate is CC(=O)O/N=C(\CC1CCCCC1O)C(=O)c1ccc(Sc2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)cc1.

What is the InChIKey of [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?

The InChIKey is HQFGGWXDBAPKCX-QVAGMWBUSA-N. The full InChI is InChI=1S/C31H38N2O6S/c1-21(34)39-32-27(20-24-6-4-5-7-28(24)35)29(36)22-8-12-25(13-9-22)40-26-14-10-23(11-15-26)30(37)31(2,3)33-16-18-38-19-17-33/h8-15,24,28,35H,4-7,16-20H2,1-3H3/b32-27+.

What are the key properties of [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?

[(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate has a molecular weight of 566.72 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate is sourced from PubChem (CID 162463488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).