5-methyl-3-[1-[(4-propan-2-yloxyphenyl)methyl]azepan-2-yl]-1,2-oxazole

C20H28N2O2 — CID 110220454

IUPAC5-methyl-3-[1-[(4-propan-2-yloxyphenyl)methyl]azepan-2-yl]-1,2-oxazole
SMILESCc1cc(C2CCCCCN2Cc2ccc(OC(C)C)cc2)no1
InChIInChI=1S/C20H28N2O2/c1-15(2)23-18-10-8-17(9-11-18)14-22-12-6-4-5-7-20(22)19-13-16(3)24-21-19/h8-11,13,15,20H,4-7,12,14H2,1-3H3
InChIKeyUMIBMNGHZGZTPU-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.89
Rot. Bonds5

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

5-methyl-3-[1-[(4-propan-2-yloxyphenyl)methyl]azepan-2-yl]-1,2-oxazole (PubChem CID 110220454) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 5-methyl-3-[1-[(4-propan-2-yloxyphenyl)methyl]azepan-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[1-[(4-propan-2-yloxyphenyl)methyl]azepan-2-yl]-1,2-oxazole
PubChem CID110220454
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name5-methyl-3-[1-[(4-propan-2-yloxyphenyl)methyl]azepan-2-yl]-1,2-oxazole
SMILESCc1cc(C2CCCCCN2Cc2ccc(OC(C)C)cc2)no1
InChIInChI=1S/C20H28N2O2/c1-15(2)23-18-10-8-17(9-11-18)14-22-12-6-4-5-7-20(22)19-13-16(3)24-21-19/h8-11,13,15,20H,4-7,12,14H2,1-3H3
InChIKeyUMIBMNGHZGZTPU-UHFFFAOYSA-N
XLogP4.89
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 50809513
3-methyl-5-[(2S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 95056192
3-[(2R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92732564
5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole
CID 110225930
3-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole
CID 92732537
methyl 4-[[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]benzoate
CID 50809341
2-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]phenol
CID 92732581
3-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92732456
5-methyl-3-[(2R)-1-(1,3-thiazol-4-ylmethyl)piperidin-2-yl]-1,2-oxazole
CID 99943755
3-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyridin-2-amine
CID 99932525
2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid
CID 110219909
3-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 50809492

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[1-[(4-propan-2-yloxyphenyl)methyl]azepan-2-yl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[1-[(4-propan-2-yloxyphenyl)methyl]azepan-2-yl]-1,2-oxazole (CID 110220454) is 5-methyl-3-[1-[(4-propan-2-yloxyphenyl)methyl]azepan-2-yl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[1-[(4-propan-2-yloxyphenyl)methyl]azepan-2-yl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[1-[(4-propan-2-yloxyphenyl)methyl]azepan-2-yl]-1,2-oxazole is Cc1cc(C2CCCCCN2Cc2ccc(OC(C)C)cc2)no1.
What is the InChIKey of 5-methyl-3-[1-[(4-propan-2-yloxyphenyl)methyl]azepan-2-yl]-1,2-oxazole?
The InChIKey is UMIBMNGHZGZTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-15(2)23-18-10-8-17(9-11-18)14-22-12-6-4-5-7-20(22)19-13-16(3)24-21-19/h8-11,13,15,20H,4-7,12,14H2,1-3H3.
What are the key properties of 5-methyl-3-[1-[(4-propan-2-yloxyphenyl)methyl]azepan-2-yl]-1,2-oxazole?
5-methyl-3-[1-[(4-propan-2-yloxyphenyl)methyl]azepan-2-yl]-1,2-oxazole has a molecular weight of 328.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[1-[(4-propan-2-yloxyphenyl)methyl]azepan-2-yl]-1,2-oxazole is sourced from PubChem (CID 110220454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).