[2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone

C15H18N4O2 — CID 3857561

IUPAC[2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone
SMILESNc1cccc(-c2nc(C(=O)N3CCCNCC3)co2)c1
InChIInChI=1S/C15H18N4O2/c16-12-4-1-3-11(9-12)14-18-13(10-21-14)15(20)19-7-2-5-17-6-8-19/h1,3-4,9-10,17H,2,5-8,16H2
InChIKeyYWJGFWURUXLOEV-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.36
Rot. Bonds2

About [2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone

[2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone (PubChem CID 3857561) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is [2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone
PubChem CID3857561
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name[2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone
SMILESNc1cccc(-c2nc(C(=O)N3CCCNCC3)co2)c1
InChIInChI=1S/C15H18N4O2/c16-12-4-1-3-11(9-12)14-18-13(10-21-14)15(20)19-7-2-5-17-6-8-19/h1,3-4,9-10,17H,2,5-8,16H2
InChIKeyYWJGFWURUXLOEV-UHFFFAOYSA-N
XLogP1.36
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(6-amino-3-pyridinyl)-1,3-oxazol-4-yl]-piperazin-1-ylmethanone
CID 3857405
[2-(2-aminophenyl)-1,3-oxazol-4-yl]-piperazin-1-ylmethanone
CID 3721387
[2-(3-aminophenyl)-1,3-oxazol-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 3856051
6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
CID 61402777
methyl 2-(3-aminophenyl)-1,3-oxazole-4-carboxylate
CID 16731543
[2-(6-amino-3-pyridinyl)-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 3857403
(2-phenyl-1,3-oxazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996015
(6-amino-2-pyridinyl)-piperazin-1-ylmethanone
CID 82507133
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 120659449
1-(2-phenyl-1,3-oxazole-4-carbonyl)piperidine-4-carboxamide
CID 119137409
3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 115341158
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119416065

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone (CID 3857561) is [2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone is Nc1cccc(-c2nc(C(=O)N3CCCNCC3)co2)c1.
What is the InChIKey of [2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is YWJGFWURUXLOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c16-12-4-1-3-11(9-12)14-18-13(10-21-14)15(20)19-7-2-5-17-6-8-19/h1,3-4,9-10,17H,2,5-8,16H2.
What are the key properties of [2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone?
[2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 286.33 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 3857561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).