methyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate

C25H22FN5O4 — CID 92692370

IUPACmethyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1
InChIInChI=1S/C25H22FN5O4/c1-34-25(33)18-6-2-3-7-19(18)29-23(32)16-5-4-12-31(13-16)22-20-21(15-8-10-17(26)11-9-15)30-35-24(20)28-14-27-22/h2-3,6-11,14,16H,4-5,12-13H2,1H3,(H,29,32)/t16-/m0/s1
InChIKeySALZDNDTCKBFJU-INIZCTEOSA-N
MW475.48 g/mol
LogP4.07
Rot. Bonds5

About methyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate

methyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 92692370) has the molecular formula C25H22FN5O4 and a molecular weight of 475.48 g/mol. Its IUPAC name is methyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate
PubChem CID92692370
Molecular FormulaC25H22FN5O4
Molecular Weight475.48 g/mol
Exact Mass475.17
IUPAC Namemethyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1
InChIInChI=1S/C25H22FN5O4/c1-34-25(33)18-6-2-3-7-19(18)29-23(32)16-5-4-12-31(13-16)22-20-21(15-8-10-17(26)11-9-15)30-35-24(20)28-14-27-22/h2-3,6-11,14,16H,4-5,12-13H2,1H3,(H,29,32)/t16-/m0/s1
InChIKeySALZDNDTCKBFJU-INIZCTEOSA-N
XLogP4.07
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-ethylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 20924830
N-(2,4-difluorophenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 20924789
(3R)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 92692388
N-(2,5-dimethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 20924807
(3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92692376
ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
CID 92653256
(3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92692361
(3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 129424210
[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92692358
3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone
CID 20924835
(3R)-N-(2,4-difluorophenyl)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92692710
(3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 92745861

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate (CID 92692370) is methyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1.
What is the InChIKey of methyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is SALZDNDTCKBFJU-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22FN5O4/c1-34-25(33)18-6-2-3-7-19(18)29-23(32)16-5-4-12-31(13-16)22-20-21(15-8-10-17(26)11-9-15)30-35-24(20)28-14-27-22/h2-3,6-11,14,16H,4-5,12-13H2,1H3,(H,29,32)/t16-/m0/s1.
What are the key properties of methyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate?
methyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 475.48 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 92692370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).