3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid

C19H24F2N4O4S — CID 155028667

IUPAC3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid
SMILESCCOC(=O)C1=C(CN2CC(F)(F)CCC2CCC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C19H24F2N4O4S/c1-2-29-18(28)13-9-23-16(17-22-7-8-30-17)24-14(13)10-25-11-19(20,21)6-5-12(25)3-4-15(26)27/h7-8,12H,2-6,9-11H2,1H3,(H,23,24)(H,26,27)
InChIKeyBSHPRZNRCJXBLG-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.27
Rot. Bonds8

About 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid

3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid (PubChem CID 155028667) has the molecular formula C19H24F2N4O4S and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid
PubChem CID155028667
Molecular FormulaC19H24F2N4O4S
Molecular Weight442.49 g/mol
Exact Mass442.15
IUPAC Name3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid
SMILESCCOC(=O)C1=C(CN2CC(F)(F)CCC2CCC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C19H24F2N4O4S/c1-2-29-18(28)13-9-23-16(17-22-7-8-30-17)24-14(13)10-25-11-19(20,21)6-5-12(25)3-4-15(26)27/h7-8,12H,2-6,9-11H2,1H3,(H,23,24)(H,26,27)
InChIKeyBSHPRZNRCJXBLG-UHFFFAOYSA-N
XLogP2.27
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid (CID 155028667) is 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)CCC2CCC(=O)O)NC(c2nccs2)=NC1.
What is the InChIKey of 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid?
The InChIKey is BSHPRZNRCJXBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O4S/c1-2-29-18(28)13-9-23-16(17-22-7-8-30-17)24-14(13)10-25-11-19(20,21)6-5-12(25)3-4-15(26)27/h7-8,12H,2-6,9-11H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid?
3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid has a molecular weight of 442.49 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid is sourced from PubChem (CID 155028667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).