5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole

C16H21N3O — CID 110225930

IUPAC5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole
SMILESCc1cc(C2CCCCCN2Cc2cccnc2)no1
InChIInChI=1S/C16H21N3O/c1-13-10-15(18-20-13)16-7-3-2-4-9-19(16)12-14-6-5-8-17-11-14/h5-6,8,10-11,16H,2-4,7,9,12H2,1H3
InChIKeyPMHXZNOVPUIBDC-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.50
Rot. Bonds3

About 5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole

5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole (PubChem CID 110225930) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole
PubChem CID110225930
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole
SMILESCc1cc(C2CCCCCN2Cc2cccnc2)no1
InChIInChI=1S/C16H21N3O/c1-13-10-15(18-20-13)16-7-3-2-4-9-19(16)12-14-6-5-8-17-11-14/h5-6,8,10-11,16H,2-4,7,9,12H2,1H3
InChIKeyPMHXZNOVPUIBDC-UHFFFAOYSA-N
XLogP3.50
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
CID 110219903
5-methyl-3-[1-[(4-propan-2-yloxyphenyl)methyl]azepan-2-yl]-1,2-oxazole
CID 110220454
3-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyridin-2-amine
CID 99932525
[2-(5-methyl-1,2-oxazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
CID 110225920
2-[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyridine
CID 95841459
2-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]phenol
CID 92732581
3-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole
CID 92732537
4-(1H-imidazol-2-yl)-2-methyl-6-[1-(pyridin-3-ylmethyl)piperidin-2-yl]pyrimidine
CID 110099535
3-[(2-ethylpiperidin-1-yl)methyl]pyridine
CID 47021485
[(2R)-2-(5-methyl-1,2-oxazol-3-yl)azepan-1-yl]-pyridin-4-ylmethanone
CID 92553808
5-methyl-3-[(2R)-1-(1,3-thiazol-4-ylmethyl)piperidin-2-yl]-1,2-oxazole
CID 99943755
4-[[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole
CID 74249790

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole (CID 110225930) is 5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole is Cc1cc(C2CCCCCN2Cc2cccnc2)no1.
What is the InChIKey of 5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole?
The InChIKey is PMHXZNOVPUIBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13-10-15(18-20-13)16-7-3-2-4-9-19(16)12-14-6-5-8-17-11-14/h5-6,8,10-11,16H,2-4,7,9,12H2,1H3.
What are the key properties of 5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole?
5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole has a molecular weight of 271.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole is sourced from PubChem (CID 110225930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).