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]cyclopentane-1-carboxylic acid

C26H36FN5O5S — CID 167107833

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]cyclopentane-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]cyclopentane-1-carboxylic acid (PubChem CID 167107833) has the molecular formula C26H36FN5O5S and a molecular weight of 549.67 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]cyclopentane-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]cyclopentane-1-carboxylic acid
• PubChem CID: 167107833
• Molecular Formula: C26H36FN5O5S
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.24
• 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]cyclopentane-1-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CCC(C)(F)C(CN(C=O)CC3(C(=O)O)CCCC3)C2)NC(c2nccs2)=NC1
• InChI: InChI=1S/C26H36FN5O5S/c1-3-37-23(34)19-12-29-21(22-28-9-11-38-22)30-20(19)15-31-10-8-25(2,27)18(13-31)14-32(17-33)16-26(24(35)36)6-4-5-7-26/h9,11,17-18H,3-8,10,12-16H2,1-2H3,(H,29,30)(H,35,36)
• InChIKey: VIJWUPPFYFUKKK-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	2.46
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]cyclopentane-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]cyclopentane-1-carboxylic acid (CID 167107833) 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]cyclopentane-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]cyclopentane-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]cyclopentane-1-carboxylic acid is CCOC(=O)C1=C(CN2CCC(C)(F)C(CN(C=O)CC3(C(=O)O)CCCC3)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]cyclopentane-1-carboxylic acid?

The InChIKey is VIJWUPPFYFUKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN5O5S/c1-3-37-23(34)19-12-29-21(22-28-9-11-38-22)30-20(19)15-31-10-8-25(2,27)18(13-31)14-32(17-33)16-26(24(35)36)6-4-5-7-26/h9,11,17-18H,3-8,10,12-16H2,1-2H3,(H,29,30)(H,35,36).

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]cyclopentane-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]cyclopentane-1-carboxylic acid has a molecular weight of 549.67 g/mol, XLogP of 2.46, 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]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 167107833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).