2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C26H41N5O3S2 — CID 59759285

About 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 59759285) has the molecular formula C26H41N5O3S2 and a molecular weight of 535.78 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
• PubChem CID: 59759285
• Molecular Formula: C26H41N5O3S2
• Molecular Weight: 535.78 g/mol
• Exact Mass: 535.27
• IUPAC Name: 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
• SMILES: CCCCCCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(N2CCOCC2)cn1
• InChI: InChI=1S/C26H41N5O3S2/c1-4-5-6-7-8-9-10-12-31(24-27-18-22(19-28-24)30-14-16-34-17-15-30)13-11-21-20-35-25(29-21)36-26(2,3)23(32)33/h18-20H,4-17H2,1-3H3,(H,32,33)
• InChIKey: JIFILEDMSNHNFK-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.78
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
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 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The IUPAC name of 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 59759285) is 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The canonical SMILES for 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CCCCCCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(N2CCOCC2)cn1.

What is the InChIKey of 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The InChIKey is JIFILEDMSNHNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O3S2/c1-4-5-6-7-8-9-10-12-31(24-27-18-22(19-28-24)30-14-16-34-17-15-30)13-11-21-20-35-25(29-21)36-26(2,3)23(32)33/h18-20H,4-17H2,1-3H3,(H,32,33).

What are the key properties of 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 535.78 g/mol, XLogP of 5.52, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 59759285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).