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

C22H31N3O3 — CID 95751863

IUPAC1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(Cc3ncc(C(C)(C)C)o3)CC2)cc1
InChIInChI=1S/C22H31N3O3/c1-22(2,3)19-15-23-20(28-19)16-24-10-5-11-25(13-12-24)21(26)14-17-6-8-18(27-4)9-7-17/h6-9,15H,5,10-14,16H2,1-4H3
InChIKeyYFDUORHFFBZACH-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.26
Rot. Bonds5

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

1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 95751863) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID95751863
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(Cc3ncc(C(C)(C)C)o3)CC2)cc1
InChIInChI=1S/C22H31N3O3/c1-22(2,3)19-15-23-20(28-19)16-24-10-5-11-25(13-12-24)21(26)14-17-6-8-18(27-4)9-7-17/h6-9,15H,5,10-14,16H2,1-4H3
InChIKeyYFDUORHFFBZACH-UHFFFAOYSA-N
XLogP3.26
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-tert-butylphenoxy)ethanone
CID 95751637
2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 134706431
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylbutan-1-one
CID 95751939
4-[2-(4-methoxyphenyl)acetyl]-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 110359176
N-[2-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 95751823
N-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]acetamide
CID 24620152
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 95751894
2-(4-ethoxyphenyl)-1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 139599072
[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
3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137339173

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-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone (CID 95751863) is 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)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-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=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-methoxyphenyl)ethanone?
The InChIKey is YFDUORHFFBZACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-22(2,3)19-15-23-20(28-19)16-24-10-5-11-25(13-12-24)21(26)14-17-6-8-18(27-4)9-7-17/h6-9,15H,5,10-14,16H2,1-4H3.
What are the key properties of 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 385.51 g/mol, XLogP of 3.26, 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-methoxyphenyl)ethanone is sourced from PubChem (CID 95751863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).