2-ethylhexyl 3-[[4-(2-fluoro-3-pyridinyl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,3-thiazol-5-yl]sulfanyl]propanoate

C26H38FN3O4S2 — CID 68919508

About 2-ethylhexyl 3-[[4-(2-fluoro-3-pyridinyl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,3-thiazol-5-yl]sulfanyl]propanoate

2-ethylhexyl 3-[[4-(2-fluoro-3-pyridinyl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,3-thiazol-5-yl]sulfanyl]propanoate (PubChem CID 68919508) has the molecular formula C26H38FN3O4S2 and a molecular weight of 539.74 g/mol. Its IUPAC name is 2-ethylhexyl 3-[[4-(2-fluoro-3-pyridinyl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,3-thiazol-5-yl]sulfanyl]propanoate.

Molecular Properties

• Compound Name: 2-ethylhexyl 3-[[4-(2-fluoro-3-pyridinyl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,3-thiazol-5-yl]sulfanyl]propanoate
• PubChem CID: 68919508
• Molecular Formula: C26H38FN3O4S2
• Molecular Weight: 539.74 g/mol
• Exact Mass: 539.23
• IUPAC Name: 2-ethylhexyl 3-[[4-(2-fluoro-3-pyridinyl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,3-thiazol-5-yl]sulfanyl]propanoate
• SMILES: CCCCC(CC)COC(=O)CCSc1sc(CN(C)C(=O)OC(C)(C)C)nc1-c1cccnc1F
• InChI: InChI=1S/C26H38FN3O4S2/c1-7-9-11-18(8-2)17-33-21(31)13-15-35-24-22(19-12-10-14-28-23(19)27)29-20(36-24)16-30(6)25(32)34-26(3,4)5/h10,12,14,18H,7-9,11,13,15-17H2,1-6H3
• InChIKey: PZNCXESCASITFO-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 81.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.74
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[[4-(2-fluoro-3-pyridinyl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,3-thiazol-5-yl]sulfanyl]propanoate?

The IUPAC name of 2-ethylhexyl 3-[[4-(2-fluoro-3-pyridinyl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,3-thiazol-5-yl]sulfanyl]propanoate (CID 68919508) is 2-ethylhexyl 3-[[4-(2-fluoro-3-pyridinyl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,3-thiazol-5-yl]sulfanyl]propanoate.

What is the SMILES notation for 2-ethylhexyl 3-[[4-(2-fluoro-3-pyridinyl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,3-thiazol-5-yl]sulfanyl]propanoate?

The canonical SMILES for 2-ethylhexyl 3-[[4-(2-fluoro-3-pyridinyl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,3-thiazol-5-yl]sulfanyl]propanoate is CCCCC(CC)COC(=O)CCSc1sc(CN(C)C(=O)OC(C)(C)C)nc1-c1cccnc1F.

What is the InChIKey of 2-ethylhexyl 3-[[4-(2-fluoro-3-pyridinyl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,3-thiazol-5-yl]sulfanyl]propanoate?

The InChIKey is PZNCXESCASITFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN3O4S2/c1-7-9-11-18(8-2)17-33-21(31)13-15-35-24-22(19-12-10-14-28-23(19)27)29-20(36-24)16-30(6)25(32)34-26(3,4)5/h10,12,14,18H,7-9,11,13,15-17H2,1-6H3.

What are the key properties of 2-ethylhexyl 3-[[4-(2-fluoro-3-pyridinyl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,3-thiazol-5-yl]sulfanyl]propanoate?

2-ethylhexyl 3-[[4-(2-fluoro-3-pyridinyl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,3-thiazol-5-yl]sulfanyl]propanoate has a molecular weight of 539.74 g/mol, XLogP of 6.95, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylhexyl 3-[[4-(2-fluoro-3-pyridinyl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,3-thiazol-5-yl]sulfanyl]propanoate is sourced from PubChem (CID 68919508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).