5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide

C29H43N5O4S — CID 70870032

About 5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide

5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide (PubChem CID 70870032) has the molecular formula C29H43N5O4S and a molecular weight of 557.76 g/mol. Its IUPAC name is 5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide
• PubChem CID: 70870032
• Molecular Formula: C29H43N5O4S
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.30
• IUPAC Name: 5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide
• SMILES: C/C=C(/Nc1ccc(CN2CCOCC2(C)C)cc1C(=O)NCCOC)c1csc(N(C)C[C@H]2CCCO2)n1
• InChI: InChI=1S/C29H43N5O4S/c1-6-24(26-19-39-28(32-26)33(4)18-22-8-7-13-38-22)31-25-10-9-21(16-23(25)27(35)30-11-14-36-5)17-34-12-15-37-20-29(34,2)3/h6,9-10,16,19,22,31H,7-8,11-15,17-18,20H2,1-5H3,(H,30,35)/b24-6+/t22-/m1/s1
• InChIKey: IILPHECPOLVMRI-QYAOTILBSA-N
• XLogP: 4.22
• TPSA: 88.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide?

The IUPAC name of 5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide (CID 70870032) is 5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide.

What is the SMILES notation for 5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide?

The canonical SMILES for 5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide is C/C=C(/Nc1ccc(CN2CCOCC2(C)C)cc1C(=O)NCCOC)c1csc(N(C)C[C@H]2CCCO2)n1.

What is the InChIKey of 5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide?

The InChIKey is IILPHECPOLVMRI-QYAOTILBSA-N. The full InChI is InChI=1S/C29H43N5O4S/c1-6-24(26-19-39-28(32-26)33(4)18-22-8-7-13-38-22)31-25-10-9-21(16-23(25)27(35)30-11-14-36-5)17-34-12-15-37-20-29(34,2)3/h6,9-10,16,19,22,31H,7-8,11-15,17-18,20H2,1-5H3,(H,30,35)/b24-6+/t22-/m1/s1.

What are the key properties of 5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide?

5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide has a molecular weight of 557.76 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide is sourced from PubChem (CID 70870032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).