1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide

C20H22FN5O3 — CID 46364341

IUPAC1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCOCCNC(=O)C1CCN(c2ncnc3onc(-c4cccc(F)c4)c23)CC1
InChIInChI=1S/C20H22FN5O3/c1-28-10-7-22-19(27)13-5-8-26(9-6-13)18-16-17(14-3-2-4-15(21)11-14)25-29-20(16)24-12-23-18/h2-4,11-13H,5-10H2,1H3,(H,22,27)
InChIKeyMBWLMORJCXTFCN-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.40
Rot. Bonds6

About 1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide

1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide (PubChem CID 46364341) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide
PubChem CID46364341
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCOCCNC(=O)C1CCN(c2ncnc3onc(-c4cccc(F)c4)c23)CC1
InChIInChI=1S/C20H22FN5O3/c1-28-10-7-22-19(27)13-5-8-26(9-6-13)18-16-17(14-3-2-4-15(21)11-14)25-29-20(16)24-12-23-18/h2-4,11-13H,5-10H2,1H3,(H,22,27)
InChIKeyMBWLMORJCXTFCN-UHFFFAOYSA-N
XLogP2.40
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 46364342
1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 46364357
N-[(2-ethoxyphenyl)methyl]-1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 46364349
1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 92877403
N-[2-(diethylamino)ethyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 46364269
1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperidine-4-carboxamide
CID 46364219
1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]piperidine-4-carboxamide
CID 92877394
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 46364297
N-[2-(4-chlorophenyl)ethyl]-1-[3-(4-methylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 46364227
1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 92877385
1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 46359387
N-[[4-(dimethylamino)phenyl]methyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 46364310

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide (CID 46364341) is 1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide is COCCNC(=O)C1CCN(c2ncnc3onc(-c4cccc(F)c4)c23)CC1.
What is the InChIKey of 1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide?
The InChIKey is MBWLMORJCXTFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-28-10-7-22-19(27)13-5-8-26(9-6-13)18-16-17(14-3-2-4-15(21)11-14)25-29-20(16)24-12-23-18/h2-4,11-13H,5-10H2,1H3,(H,22,27).
What are the key properties of 1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide?
1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 46364341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).