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

C25H24FN5O3 — CID 92692376

IUPAC(3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)cc1
InChIInChI=1S/C25H24FN5O3/c1-2-33-20-11-9-19(10-12-20)29-24(32)17-4-3-13-31(14-17)23-21-22(16-5-7-18(26)8-6-16)30-34-25(21)28-15-27-23/h5-12,15,17H,2-4,13-14H2,1H3,(H,29,32)/t17-/m0/s1
InChIKeyDFMADXBCNRAMPD-KRWDZBQOSA-N
MW461.50 g/mol
LogP4.68
Rot. Bonds6

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

(3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 92692376) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is (3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID92692376
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC Name(3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)cc1
InChIInChI=1S/C25H24FN5O3/c1-2-33-20-11-9-19(10-12-20)29-24(32)17-4-3-13-31(14-17)23-21-22(16-5-7-18(26)8-6-16)30-34-25(21)28-15-27-23/h5-12,15,17H,2-4,13-14H2,1H3,(H,29,32)/t17-/m0/s1
InChIKeyDFMADXBCNRAMPD-KRWDZBQOSA-N
XLogP4.68
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
CID 92653256
N-(2-ethylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 20924830
N-(2,5-dimethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 20924807
N-(2,4-difluorophenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 20924789
methyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate
CID 92692370
(3R)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 92692388
(3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085459
(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)-N-(4-ethoxyphenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51562316
[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92692358
1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperidine-4-carboxamide
CID 46364219

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (CID 92692376) is (3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is CCOc1ccc(NC(=O)[C@H]2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)cc1.
What is the InChIKey of (3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is DFMADXBCNRAMPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-2-33-20-11-9-19(10-12-20)29-24(32)17-4-3-13-31(14-17)23-21-22(16-5-7-18(26)8-6-16)30-34-25(21)28-15-27-23/h5-12,15,17H,2-4,13-14H2,1H3,(H,29,32)/t17-/m0/s1.
What are the key properties of (3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 461.50 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92692376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).