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

C19H25FN4O4S2 — CID 166774442

IUPAC2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-2-yl]methylsulfanyl]acetic acid
SMILESCCOC(=O)C1=C(CN2CC(F)CCC2CSCC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C19H25FN4O4S2/c1-2-28-19(27)14-7-22-17(18-21-5-6-30-18)23-15(14)9-24-8-12(20)3-4-13(24)10-29-11-16(25)26/h5-6,12-13H,2-4,7-11H2,1H3,(H,22,23)(H,25,26)
InChIKeyXRSGRBZAPWEWLZ-UHFFFAOYSA-N
MW456.57 g/mol
LogP1.93
Rot. Bonds9

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

2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-2-yl]methylsulfanyl]acetic acid (PubChem CID 166774442) has the molecular formula C19H25FN4O4S2 and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-2-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-2-yl]methylsulfanyl]acetic acid
PubChem CID166774442
Molecular FormulaC19H25FN4O4S2
Molecular Weight456.57 g/mol
Exact Mass456.13
IUPAC Name2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-2-yl]methylsulfanyl]acetic acid
SMILESCCOC(=O)C1=C(CN2CC(F)CCC2CSCC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C19H25FN4O4S2/c1-2-28-19(27)14-7-22-17(18-21-5-6-30-18)23-15(14)9-24-8-12(20)3-4-13(24)10-29-11-16(25)26/h5-6,12-13H,2-4,7-11H2,1H3,(H,22,23)(H,25,26)
InChIKeyXRSGRBZAPWEWLZ-UHFFFAOYSA-N
XLogP1.93
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-fluoropiperidin-2-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-fluoropiperidin-2-yl]methylsulfanyl]acetic acid (CID 166774442) is 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-2-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-fluoropiperidin-2-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-fluoropiperidin-2-yl]methylsulfanyl]acetic acid is CCOC(=O)C1=C(CN2CC(F)CCC2CSCC(=O)O)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-fluoropiperidin-2-yl]methylsulfanyl]acetic acid?
The InChIKey is XRSGRBZAPWEWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O4S2/c1-2-28-19(27)14-7-22-17(18-21-5-6-30-18)23-15(14)9-24-8-12(20)3-4-13(24)10-29-11-16(25)26/h5-6,12-13H,2-4,7-11H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-2-yl]methylsulfanyl]acetic acid?
2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-2-yl]methylsulfanyl]acetic acid has a molecular weight of 456.57 g/mol, XLogP of 1.93, 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-fluoropiperidin-2-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 166774442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).