3-(4-acetyl-1,4-diazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid

C12H15N3O5 — CID 107369448

IUPAC3-(4-acetyl-1,4-diazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid
SMILESCC(=O)N1CCCN(C(=O)c2cc(C(=O)O)on2)CC1
InChIInChI=1S/C12H15N3O5/c1-8(16)14-3-2-4-15(6-5-14)11(17)9-7-10(12(18)19)20-13-9/h7H,2-6H2,1H3,(H,18,19)
InChIKeyPMWWCDUQAZMLLS-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.07
Rot. Bonds2

About 3-(4-acetyl-1,4-diazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid

3-(4-acetyl-1,4-diazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 107369448) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-(4-acetyl-1,4-diazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-acetyl-1,4-diazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid
PubChem CID107369448
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name3-(4-acetyl-1,4-diazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid
SMILESCC(=O)N1CCCN(C(=O)c2cc(C(=O)O)on2)CC1
InChIInChI=1S/C12H15N3O5/c1-8(16)14-3-2-4-15(6-5-14)11(17)9-7-10(12(18)19)20-13-9/h7H,2-6H2,1H3,(H,18,19)
InChIKeyPMWWCDUQAZMLLS-UHFFFAOYSA-N
XLogP0.07
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(pyrrolidine-1-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107368970
3-(4-methylpiperazine-1-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107368983
3-(4-propylpiperazine-1-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107368967
3-(3,4-dihydroxypyrrolidine-1-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107370093
3-[3-(methoxymethyl)piperidine-1-carbonyl]-1,2-oxazole-5-carboxylic acid
CID 107370092
3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107369765
[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 110645702
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110645725
methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110645755
3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107369689
(5-methyl-1,2-oxazol-3-yl)-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110645762
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-1,4-diazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-acetyl-1,4-diazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid (CID 107369448) is 3-(4-acetyl-1,4-diazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-acetyl-1,4-diazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-acetyl-1,4-diazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid is CC(=O)N1CCCN(C(=O)c2cc(C(=O)O)on2)CC1.
What is the InChIKey of 3-(4-acetyl-1,4-diazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is PMWWCDUQAZMLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-8(16)14-3-2-4-15(6-5-14)11(17)9-7-10(12(18)19)20-13-9/h7H,2-6H2,1H3,(H,18,19).
What are the key properties of 3-(4-acetyl-1,4-diazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid?
3-(4-acetyl-1,4-diazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-1,4-diazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 107369448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).