2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone

C17H21N3O4 — CID 137342070

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1noc(C)c1CC(=O)N1CCCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C17H21N3O4/c1-12-15(13(2)24-18-12)10-16(21)19-5-3-6-20(8-7-19)17(22)14-4-9-23-11-14/h4,9,11H,3,5-8,10H2,1-2H3
InChIKeyYVXZBAFXZUURAN-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.80
Rot. Bonds3

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 137342070) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID137342070
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1noc(C)c1CC(=O)N1CCCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C17H21N3O4/c1-12-15(13(2)24-18-12)10-16(21)19-5-3-6-20(8-7-19)17(22)14-4-9-23-11-14/h4,9,11H,3,5-8,10H2,1-2H3
InChIKeyYVXZBAFXZUURAN-UHFFFAOYSA-N
XLogP1.80
TPSA79.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 51075305
1-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 86877503
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3-fluoro-4-morpholin-4-ylbenzoyl)piperazin-1-yl]ethanone
CID 86896371
1-(4-cyclopropylidenepiperidin-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 121184167
1-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 86877541
furan-3-yl-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone
CID 32532619
2-benzyl-6-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carbonyl]pyridazin-3-one
CID 86877419
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-phenoxybenzoyl)piperazin-1-yl]ethanone
CID 86877703
1-(4-benzoylpiperidin-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 18133741
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
CID 9363431
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 110646601
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-methylpiperazine-1-sulfonamide
CID 146122605

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 137342070) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone is Cc1noc(C)c1CC(=O)N1CCCN(C(=O)c2ccoc2)CC1.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is YVXZBAFXZUURAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-12-15(13(2)24-18-12)10-16(21)19-5-3-6-20(8-7-19)17(22)14-4-9-23-11-14/h4,9,11H,3,5-8,10H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 331.37 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 137342070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).