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

C25H30FN5O2 — CID 129424210

IUPAC(3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1
InChIInChI=1S/C25H30FN5O2/c1-15-5-3-7-20(16(15)2)29-24(32)18-6-4-12-31(13-18)23-21-22(17-8-10-19(26)11-9-17)30-33-25(21)28-14-27-23/h8-11,14-16,18,20H,3-7,12-13H2,1-2H3,(H,29,32)/t15-,16+,18+,20+/m1/s1
InChIKeyAUHFQWNQIWLYRR-JMVFIXPQSA-N
MW451.55 g/mol
LogP4.58
Rot. Bonds4

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

(3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 129424210) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID129424210
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name(3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1
InChIInChI=1S/C25H30FN5O2/c1-15-5-3-7-20(16(15)2)29-24(32)18-6-4-12-31(13-18)23-21-22(17-8-10-19(26)11-9-17)30-33-25(21)28-14-27-23/h8-11,14-16,18,20H,3-7,12-13H2,1-2H3,(H,29,32)/t15-,16+,18+,20+/m1/s1
InChIKeyAUHFQWNQIWLYRR-JMVFIXPQSA-N
XLogP4.58
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide with MolForge

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Related Compounds

(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
N-(2,4-difluorophenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 20924789
N-(2-ethylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 20924830
ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
CID 92653256
(3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92692376
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
N-(2,5-dimethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 20924807
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
[(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]piperidine-4-carboxylic acid
CID 46359387
1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 20922540

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (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) is (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1.
What is the InChIKey of (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is AUHFQWNQIWLYRR-JMVFIXPQSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-15-5-3-7-20(16(15)2)29-24(32)18-6-4-12-31(13-18)23-21-22(17-8-10-19(26)11-9-17)30-33-25(21)28-14-27-23/h8-11,14-16,18,20H,3-7,12-13H2,1-2H3,(H,29,32)/t15-,16+,18+,20+/m1/s1.
What are the key properties of (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 129424210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).