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

C25H37N3O3 — CID 95751637

IUPAC1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCCN(Cc3ncc(C(C)(C)C)o3)CC2)cc1
InChIInChI=1S/C25H37N3O3/c1-24(2,3)19-8-10-20(11-9-19)30-18-23(29)28-13-7-12-27(14-15-28)17-22-26-16-21(31-22)25(4,5)6/h8-11,16H,7,12-15,17-18H2,1-6H3
InChIKeyRRECGWQFVCIIOA-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.38
Rot. Bonds5

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

1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone (PubChem CID 95751637) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone
PubChem CID95751637
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCCN(Cc3ncc(C(C)(C)C)o3)CC2)cc1
InChIInChI=1S/C25H37N3O3/c1-24(2,3)19-8-10-20(11-9-19)30-18-23(29)28-13-7-12-27(14-15-28)17-22-26-16-21(31-22)25(4,5)6/h8-11,16H,7,12-15,17-18H2,1-6H3
InChIKeyRRECGWQFVCIIOA-UHFFFAOYSA-N
XLogP4.38
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95751863
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)ethanone
CID 95751934
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylbutan-1-one
CID 95751939
2-(4-chlorophenoxy)-1-[4-[(5-methyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 71989109
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 39867855
N-[2-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 95751823
1-(4-acetylpiperazin-1-yl)-2-(4-tert-butylphenoxy)ethanone
CID 78767794
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 95751894
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 95751760
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone
CID 95751871
2-(4-tert-butylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 26084009

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone?
The IUPAC name of 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone (CID 95751637) is 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone?
The canonical SMILES for 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone is CC(C)(C)c1ccc(OCC(=O)N2CCCN(Cc3ncc(C(C)(C)C)o3)CC2)cc1.
What is the InChIKey of 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone?
The InChIKey is RRECGWQFVCIIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-24(2,3)19-8-10-20(11-9-19)30-18-23(29)28-13-7-12-27(14-15-28)17-22-26-16-21(31-22)25(4,5)6/h8-11,16H,7,12-15,17-18H2,1-6H3.
What are the key properties of 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone?
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone has a molecular weight of 427.59 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone is sourced from PubChem (CID 95751637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).