3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one

C20H28N2O3 — CID 56794218

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one
SMILESCCc1ccc(C2CCCCCN2C(=O)CCc2c(C)noc2C)o1
InChIInChI=1S/C20H28N2O3/c1-4-16-9-11-19(24-16)18-8-6-5-7-13-22(18)20(23)12-10-17-14(2)21-25-15(17)3/h9,11,18H,4-8,10,12-13H2,1-3H3
InChIKeyZFSMFVADYXIWPQ-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.52
Rot. Bonds5

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one (PubChem CID 56794218) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one
PubChem CID56794218
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one
SMILESCCc1ccc(C2CCCCCN2C(=O)CCc2c(C)noc2C)o1
InChIInChI=1S/C20H28N2O3/c1-4-16-9-11-19(24-16)18-8-6-5-7-13-22(18)20(23)12-10-17-14(2)21-25-15(17)3/h9,11,18H,4-8,10,12-13H2,1-3H3
InChIKeyZFSMFVADYXIWPQ-UHFFFAOYSA-N
XLogP4.52
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one with MolForge

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Related Compounds

5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136527257
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one
CID 97313178
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 75459962
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one
CID 94578579
1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95633128
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-1-one
CID 124835282
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 124953230
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43421365
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 51938528
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 94631075
1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 87052185
1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95981062

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one (CID 56794218) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one is CCc1ccc(C2CCCCCN2C(=O)CCc2c(C)noc2C)o1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one?
The InChIKey is ZFSMFVADYXIWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-4-16-9-11-19(24-16)18-8-6-5-7-13-22(18)20(23)12-10-17-14(2)21-25-15(17)3/h9,11,18H,4-8,10,12-13H2,1-3H3.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one has a molecular weight of 344.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 56794218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).