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]cyclopropane-1-carboxylic acid

C24H32FN5O5S — CID 167108109

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]cyclopropane-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]cyclopropane-1-carboxylic acid (PubChem CID 167108109) has the molecular formula C24H32FN5O5S and a molecular weight of 521.62 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]cyclopropane-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]cyclopropane-1-carboxylic acid
• PubChem CID: 167108109
• Molecular Formula: C24H32FN5O5S
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.21
• 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]cyclopropane-1-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CCC(C)(F)C(CN(C=O)CC3(C(=O)O)CC3)C2)NC(c2nccs2)=NC1
• InChI: InChI=1S/C24H32FN5O5S/c1-3-35-21(32)17-10-27-19(20-26-7-9-36-20)28-18(17)13-29-8-6-23(2,25)16(11-29)12-30(15-31)14-24(4-5-24)22(33)34/h7,9,15-16H,3-6,8,10-14H2,1-2H3,(H,27,28)(H,33,34)
• InChIKey: KMCIIIPSQJWEHC-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	1.68
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]cyclopropane-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]cyclopropane-1-carboxylic acid (CID 167108109) 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]cyclopropane-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]cyclopropane-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]cyclopropane-1-carboxylic acid is CCOC(=O)C1=C(CN2CCC(C)(F)C(CN(C=O)CC3(C(=O)O)CC3)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]cyclopropane-1-carboxylic acid?

The InChIKey is KMCIIIPSQJWEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O5S/c1-3-35-21(32)17-10-27-19(20-26-7-9-36-20)28-18(17)13-29-8-6-23(2,25)16(11-29)12-30(15-31)14-24(4-5-24)22(33)34/h7,9,15-16H,3-6,8,10-14H2,1-2H3,(H,27,28)(H,33,34).

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]cyclopropane-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]cyclopropane-1-carboxylic acid has a molecular weight of 521.62 g/mol, XLogP of 1.68, 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]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167108109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).