3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole

C15H22N4O — CID 92554049

IUPAC3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole
SMILESCc1cc([C@@H]2CCCCCN2Cc2cnn(C)c2)on1
InChIInChI=1S/C15H22N4O/c1-12-8-15(20-17-12)14-6-4-3-5-7-19(14)11-13-9-16-18(2)10-13/h8-10,14H,3-7,11H2,1-2H3/t14-/m0/s1
InChIKeyRIEALEXMNZUVCT-AWEZNQCLSA-N
MW274.37 g/mol
LogP2.83
Rot. Bonds3

About 3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole

3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole (PubChem CID 92554049) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole
PubChem CID92554049
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole
SMILESCc1cc([C@@H]2CCCCCN2Cc2cnn(C)c2)on1
InChIInChI=1S/C15H22N4O/c1-12-8-15(20-17-12)14-6-4-3-5-7-19(14)11-13-9-16-18(2)10-13/h8-10,14H,3-7,11H2,1-2H3/t14-/m0/s1
InChIKeyRIEALEXMNZUVCT-AWEZNQCLSA-N
XLogP2.83
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole
CID 92554050
5-[1-[(4-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 46952927
N-methyl-2-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 94453500
5-[(2S)-1-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 51584498
5-[(2S)-1-benzylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 66854958
5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 51584502
3-methyl-5-[(2R)-1-[(6-methyl-2-pyridinyl)methyl]azepan-2-yl]-1,2-oxazole
CID 92561583
3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95817558
3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 94415528
3-methyl-5-[(2R)-1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 94415401
1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 94655342
3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 95079360

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole (CID 92554049) is 3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole is Cc1cc([C@@H]2CCCCCN2Cc2cnn(C)c2)on1.
What is the InChIKey of 3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole?
The InChIKey is RIEALEXMNZUVCT-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N4O/c1-12-8-15(20-17-12)14-6-4-3-5-7-19(14)11-13-9-16-18(2)10-13/h8-10,14H,3-7,11H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole?
3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole has a molecular weight of 274.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole is sourced from PubChem (CID 92554049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).