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

C19H24F2N4O4S2 — CID 142350509

IUPAC2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methylsulfanyl]acetic acid
SMILESCCOC(=O)C1=C(CN2CC(CSCC(=O)O)CC(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C19H24F2N4O4S2/c1-2-29-18(28)13-6-23-16(17-22-3-4-31-17)24-14(13)8-25-7-12(5-19(20,21)11-25)9-30-10-15(26)27/h3-4,12H,2,5-11H2,1H3,(H,23,24)(H,26,27)
InChIKeyMRZOWOGEUPHBKO-UHFFFAOYSA-N
MW474.56 g/mol
LogP2.09
Rot. Bonds9

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

2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methylsulfanyl]acetic acid (PubChem CID 142350509) has the molecular formula C19H24F2N4O4S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methylsulfanyl]acetic acid
PubChem CID142350509
Molecular FormulaC19H24F2N4O4S2
Molecular Weight474.56 g/mol
Exact Mass474.12
IUPAC Name2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methylsulfanyl]acetic acid
SMILESCCOC(=O)C1=C(CN2CC(CSCC(=O)O)CC(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C19H24F2N4O4S2/c1-2-29-18(28)13-6-23-16(17-22-3-4-31-17)24-14(13)8-25-7-12(5-19(20,21)11-25)9-30-10-15(26)27/h3-4,12H,2,5-11H2,1H3,(H,23,24)(H,26,27)
InChIKeyMRZOWOGEUPHBKO-UHFFFAOYSA-N
XLogP2.09
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methylsulfanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methylsulfanyl]acetic acid (CID 142350509) is 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methylsulfanyl]acetic acid is CCOC(=O)C1=C(CN2CC(CSCC(=O)O)CC(F)(F)C2)NC(c2nccs2)=NC1.
What is the InChIKey of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methylsulfanyl]acetic acid?
The InChIKey is MRZOWOGEUPHBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O4S2/c1-2-29-18(28)13-6-23-16(17-22-3-4-31-17)24-14(13)8-25-7-12(5-19(20,21)11-25)9-30-10-15(26)27/h3-4,12H,2,5-11H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methylsulfanyl]acetic acid?
2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methylsulfanyl]acetic acid has a molecular weight of 474.56 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 142350509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).