[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone

C25H32N4O3 — CID 124958220

IUPAC[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
SMILESCOc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3cc(CC(C)C)nn3C)C2)o1
InChIInChI=1S/C25H32N4O3/c1-17(2)12-20-14-22(28(3)27-20)25(30)29-11-7-9-19(16-29)24-26-15-21(32-24)13-18-8-5-6-10-23(18)31-4/h5-6,8,10,14-15,17,19H,7,9,11-13,16H2,1-4H3/t19-/m0/s1
InChIKeyGEPBYYDKUUBNDX-IBGZPJMESA-N
MW436.56 g/mol
LogP4.23
Rot. Bonds7

About [(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone

[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone (PubChem CID 124958220) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is [(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
PubChem CID124958220
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
SMILESCOc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3cc(CC(C)C)nn3C)C2)o1
InChIInChI=1S/C25H32N4O3/c1-17(2)12-20-14-22(28(3)27-20)25(30)29-11-7-9-19(16-29)24-26-15-21(32-24)13-18-8-5-6-10-23(18)31-4/h5-6,8,10,14-15,17,19H,7,9,11-13,16H2,1-4H3/t19-/m0/s1
InChIKeyGEPBYYDKUUBNDX-IBGZPJMESA-N
XLogP4.23
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 124994682
6-[3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 110133733
[3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 110119465
(6-benzyl-3-pyridinyl)-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 129458490
[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 124945906
[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 125023195
[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 125018162
[3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 110120003
[(3R)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone
CID 129455103
[(2S)-2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
CID 124995105
[3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 110120018
2-(3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 125020938

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
The IUPAC name of [(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone (CID 124958220) is [(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
The canonical SMILES for [(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone is COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3cc(CC(C)C)nn3C)C2)o1.
What is the InChIKey of [(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
The InChIKey is GEPBYYDKUUBNDX-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32N4O3/c1-17(2)12-20-14-22(28(3)27-20)25(30)29-11-7-9-19(16-29)24-26-15-21(32-24)13-18-8-5-6-10-23(18)31-4/h5-6,8,10,14-15,17,19H,7,9,11-13,16H2,1-4H3/t19-/m0/s1.
What are the key properties of [(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone has a molecular weight of 436.56 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 124958220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).