1-[[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]methyl]cyclobutane-1-carboxylic acid

C25H34FN5O5S — CID 167108206

About 1-[[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]methyl]cyclobutane-1-carboxylic acid

1-[[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 167108206) has the molecular formula C25H34FN5O5S and a molecular weight of 535.64 g/mol. Its IUPAC name is 1-[[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]methyl]cyclobutane-1-carboxylic acid
• PubChem CID: 167108206
• Molecular Formula: C25H34FN5O5S
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.23
• IUPAC Name: 1-[[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]methyl]cyclobutane-1-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CCC(C)(F)C(CN(C=O)CC3(C(=O)O)CCC3)C2)NC(c2nccs2)=NC1
• InChI: InChI=1S/C25H34FN5O5S/c1-3-36-22(33)18-11-28-20(21-27-8-10-37-21)29-19(18)14-30-9-7-24(2,26)17(12-30)13-31(16-32)15-25(23(34)35)5-4-6-25/h8,10,16-17H,3-7,9,11-15H2,1-2H3,(H,28,29)(H,34,35)
• InChIKey: QMECWJQVFWXNOJ-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]methyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]methyl]cyclobutane-1-carboxylic acid (CID 167108206) is 1-[[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]methyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]methyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]methyl]cyclobutane-1-carboxylic acid is CCOC(=O)C1=C(CN2CCC(C)(F)C(CN(C=O)CC3(C(=O)O)CCC3)C2)NC(c2nccs2)=NC1.

What is the InChIKey of 1-[[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]methyl]cyclobutane-1-carboxylic acid?

The InChIKey is QMECWJQVFWXNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O5S/c1-3-36-22(33)18-11-28-20(21-27-8-10-37-21)29-19(18)14-30-9-7-24(2,26)17(12-30)13-31(16-32)15-25(23(34)35)5-4-6-25/h8,10,16-17H,3-7,9,11-15H2,1-2H3,(H,28,29)(H,34,35).

What are the key properties of 1-[[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]methyl]cyclobutane-1-carboxylic acid?

1-[[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 535.64 g/mol, XLogP of 2.07, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167108206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).