2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone

C18H23N3O2 — CID 86950107

IUPAC2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(N2CCCN(C(=O)Cc3cc(C)on3)CC2)cc1
InChIInChI=1S/C18H23N3O2/c1-14-4-6-17(7-5-14)20-8-3-9-21(11-10-20)18(22)13-16-12-15(2)23-19-16/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyXLGHBWROKTWBJI-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.57
Rot. Bonds3

About 2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone

2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 86950107) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone
PubChem CID86950107
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(N2CCCN(C(=O)Cc3cc(C)on3)CC2)cc1
InChIInChI=1S/C18H23N3O2/c1-14-4-6-17(7-5-14)20-8-3-9-21(11-10-20)18(22)13-16-12-15(2)23-19-16/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyXLGHBWROKTWBJI-UHFFFAOYSA-N
XLogP2.57
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-methyl-1,2-oxazol-3-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113081452
2-(5-methyl-1,2-oxazol-3-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 110424986
1-[2-(5-methyl-1,2-oxazol-3-yl)acetyl]piperidine-4-carboxylic acid
CID 110836609
1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
CID 86873498
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110714939
2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone
CID 110610847
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 55590815
ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 177161968
2-(4-fluorophenyl)-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110423065
1-[2-(5-methyl-1,2-oxazol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119354480
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110645725
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 110610868

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone (CID 86950107) is 2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone is Cc1ccc(N2CCCN(C(=O)Cc3cc(C)on3)CC2)cc1.
What is the InChIKey of 2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is XLGHBWROKTWBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-14-4-6-17(7-5-14)20-8-3-9-21(11-10-20)18(22)13-16-12-15(2)23-19-16/h4-7,12H,3,8-11,13H2,1-2H3.
What are the key properties of 2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone?
2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 313.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 86950107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).