N-[(3S,5R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-hydroxypiperidin-3-yl]-1,3-thiazole-4-carboxamide

C15H18FN5O2S — CID 166618535

IUPACN-[(3S,5R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-hydroxypiperidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESCCc1ncnc(N2C[C@H](O)C[C@H](NC(=O)c3cscn3)C2)c1F
InChIInChI=1S/C15H18FN5O2S/c1-2-11-13(16)14(18-7-17-11)21-4-9(3-10(22)5-21)20-15(23)12-6-24-8-19-12/h6-10,22H,2-5H2,1H3,(H,20,23)/t9-,10+/m0/s1
InChIKeyGDBRZAFNUVABBF-VHSXEESVSA-N
MW351.41 g/mol
LogP1.00
Rot. Bonds4

About N-[(3S,5R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-hydroxypiperidin-3-yl]-1,3-thiazole-4-carboxamide

N-[(3S,5R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-hydroxypiperidin-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 166618535) has the molecular formula C15H18FN5O2S and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[(3S,5R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-hydroxypiperidin-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,5R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-hydroxypiperidin-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID166618535
Molecular FormulaC15H18FN5O2S
Molecular Weight351.41 g/mol
Exact Mass351.12
IUPAC NameN-[(3S,5R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-hydroxypiperidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESCCc1ncnc(N2C[C@H](O)C[C@H](NC(=O)c3cscn3)C2)c1F
InChIInChI=1S/C15H18FN5O2S/c1-2-11-13(16)14(18-7-17-11)21-4-9(3-10(22)5-21)20-15(23)12-6-24-8-19-12/h6-10,22H,2-5H2,1H3,(H,20,23)/t9-,10+/m0/s1
InChIKeyGDBRZAFNUVABBF-VHSXEESVSA-N
XLogP1.00
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-hydroxypiperidin-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3S,5R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-hydroxypiperidin-3-yl]-1,3-thiazole-4-carboxamide (CID 166618535) is N-[(3S,5R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-hydroxypiperidin-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3S,5R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-hydroxypiperidin-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3S,5R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-hydroxypiperidin-3-yl]-1,3-thiazole-4-carboxamide is CCc1ncnc(N2C[C@H](O)C[C@H](NC(=O)c3cscn3)C2)c1F.
What is the InChIKey of N-[(3S,5R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-hydroxypiperidin-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is GDBRZAFNUVABBF-VHSXEESVSA-N. The full InChI is InChI=1S/C15H18FN5O2S/c1-2-11-13(16)14(18-7-17-11)21-4-9(3-10(22)5-21)20-15(23)12-6-24-8-19-12/h6-10,22H,2-5H2,1H3,(H,20,23)/t9-,10+/m0/s1.
What are the key properties of N-[(3S,5R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-hydroxypiperidin-3-yl]-1,3-thiazole-4-carboxamide?
N-[(3S,5R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-hydroxypiperidin-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-hydroxypiperidin-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 166618535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).