methyl 2-[[2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]benzoate

C21H20FN5O4S — CID 70955419

IUPACmethyl 2-[[2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1csc(N2CC[C@H](Oc3ncccn3)[C@H](F)C2)n1
InChIInChI=1S/C21H20FN5O4S/c1-30-19(29)13-5-2-3-6-15(13)25-18(28)16-12-32-21(26-16)27-10-7-17(14(22)11-27)31-20-23-8-4-9-24-20/h2-6,8-9,12,14,17H,7,10-11H2,1H3,(H,25,28)/t14-,17+/m1/s1
InChIKeySKSKCDWQVZTARU-PBHICJAKSA-N
MW457.49 g/mol
LogP2.97
Rot. Bonds6

About methyl 2-[[2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]benzoate

methyl 2-[[2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]benzoate (PubChem CID 70955419) has the molecular formula C21H20FN5O4S and a molecular weight of 457.49 g/mol. Its IUPAC name is methyl 2-[[2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
PubChem CID70955419
Molecular FormulaC21H20FN5O4S
Molecular Weight457.49 g/mol
Exact Mass457.12
IUPAC Namemethyl 2-[[2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1csc(N2CC[C@H](Oc3ncccn3)[C@H](F)C2)n1
InChIInChI=1S/C21H20FN5O4S/c1-30-19(29)13-5-2-3-6-15(13)25-18(28)16-12-32-21(26-16)27-10-7-17(14(22)11-27)31-20-23-8-4-9-24-20/h2-6,8-9,12,14,17H,7,10-11H2,1H3,(H,25,28)/t14-,17+/m1/s1
InChIKeySKSKCDWQVZTARU-PBHICJAKSA-N
XLogP2.97
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]benzoate (CID 70955419) is methyl 2-[[2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1csc(N2CC[C@H](Oc3ncccn3)[C@H](F)C2)n1.
What is the InChIKey of methyl 2-[[2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The InChIKey is SKSKCDWQVZTARU-PBHICJAKSA-N. The full InChI is InChI=1S/C21H20FN5O4S/c1-30-19(29)13-5-2-3-6-15(13)25-18(28)16-12-32-21(26-16)27-10-7-17(14(22)11-27)31-20-23-8-4-9-24-20/h2-6,8-9,12,14,17H,7,10-11H2,1H3,(H,25,28)/t14-,17+/m1/s1.
What are the key properties of methyl 2-[[2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
methyl 2-[[2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]benzoate has a molecular weight of 457.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 70955419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).