1-[(2S)-2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid

C21H27N3O6S — CID 124957550

IUPAC1-[(2S)-2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC([C@](O)(Cn2cc(C(=O)O)ccc2=O)c2nccs2)CC1
InChIInChI=1S/C21H27N3O6S/c1-20(2,3)30-19(28)23-9-6-15(7-10-23)21(29,18-22-8-11-31-18)13-24-12-14(17(26)27)4-5-16(24)25/h4-5,8,11-12,15,29H,6-7,9-10,13H2,1-3H3,(H,26,27)/t21-/m1/s1
InChIKeyFZODXIYLJZFTPJ-OAQYLSRUSA-N
MW449.53 g/mol
LogP2.54
Rot. Bonds5

About 1-[(2S)-2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid

1-[(2S)-2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 124957550) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid
PubChem CID124957550
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name1-[(2S)-2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC([C@](O)(Cn2cc(C(=O)O)ccc2=O)c2nccs2)CC1
InChIInChI=1S/C21H27N3O6S/c1-20(2,3)30-19(28)23-9-6-15(7-10-23)21(29,18-22-8-11-31-18)13-24-12-14(17(26)27)4-5-16(24)25/h4-5,8,11-12,15,29H,6-7,9-10,13H2,1-3H3,(H,26,27)/t21-/m1/s1
InChIKeyFZODXIYLJZFTPJ-OAQYLSRUSA-N
XLogP2.54
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2S)-2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid (CID 124957550) is 1-[(2S)-2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC([C@](O)(Cn2cc(C(=O)O)ccc2=O)c2nccs2)CC1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is FZODXIYLJZFTPJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-20(2,3)30-19(28)23-9-6-15(7-10-23)21(29,18-22-8-11-31-18)13-24-12-14(17(26)27)4-5-16(24)25/h4-5,8,11-12,15,29H,6-7,9-10,13H2,1-3H3,(H,26,27)/t21-/m1/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid?
1-[(2S)-2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 449.53 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 124957550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).