(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid

C17H20F2N4O4S — CID 144585305

IUPAC(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid
SMILESCCOC(=O)C1=C(CN2CC(F)(F)CC[C@H]2C(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C17H20F2N4O4S/c1-2-27-16(26)10-7-21-13(14-20-5-6-28-14)22-11(10)8-23-9-17(18,19)4-3-12(23)15(24)25/h5-6,12H,2-4,7-9H2,1H3,(H,21,22)(H,24,25)/t12-/m0/s1
InChIKeyCHGGRRAIMYBRGL-LBPRGKRZSA-N
MW414.43 g/mol
LogP1.49
Rot. Bonds6

About (2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid

(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid (PubChem CID 144585305) has the molecular formula C17H20F2N4O4S and a molecular weight of 414.43 g/mol. Its IUPAC name is (2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid
PubChem CID144585305
Molecular FormulaC17H20F2N4O4S
Molecular Weight414.43 g/mol
Exact Mass414.12
IUPAC Name(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid
SMILESCCOC(=O)C1=C(CN2CC(F)(F)CC[C@H]2C(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C17H20F2N4O4S/c1-2-27-16(26)10-7-21-13(14-20-5-6-28-14)22-11(10)8-23-9-17(18,19)4-3-12(23)15(24)25/h5-6,12H,2-4,7-9H2,1H3,(H,21,22)(H,24,25)/t12-/m0/s1
InChIKeyCHGGRRAIMYBRGL-LBPRGKRZSA-N
XLogP1.49
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid (CID 144585305) is (2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid is CCOC(=O)C1=C(CN2CC(F)(F)CC[C@H]2C(=O)O)NC(c2nccs2)=NC1.
What is the InChIKey of (2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid?
The InChIKey is CHGGRRAIMYBRGL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20F2N4O4S/c1-2-27-16(26)10-7-21-13(14-20-5-6-28-14)22-11(10)8-23-9-17(18,19)4-3-12(23)15(24)25/h5-6,12H,2-4,7-9H2,1H3,(H,21,22)(H,24,25)/t12-/m0/s1.
What are the key properties of (2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid?
(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid has a molecular weight of 414.43 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid is sourced from PubChem (CID 144585305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).