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

C21H28ClN3O2 — CID 95751934

IUPAC1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)ethanone
SMILESCC(C)(C)c1cnc(CN2CCCN(C(=O)Cc3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C21H28ClN3O2/c1-21(2,3)18-14-23-19(27-18)15-24-9-4-10-25(12-11-24)20(26)13-16-5-7-17(22)8-6-16/h5-8,14H,4,9-13,15H2,1-3H3
InChIKeyWOLCATSLFYLXET-UHFFFAOYSA-N
MW389.93 g/mol
LogP3.90
Rot. Bonds4

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

1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)ethanone (PubChem CID 95751934) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)ethanone
PubChem CID95751934
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)ethanone
SMILESCC(C)(C)c1cnc(CN2CCCN(C(=O)Cc3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C21H28ClN3O2/c1-21(2,3)18-14-23-19(27-18)15-24-9-4-10-25(12-11-24)20(26)13-16-5-7-17(22)8-6-16/h5-8,14H,4,9-13,15H2,1-3H3
InChIKeyWOLCATSLFYLXET-UHFFFAOYSA-N
XLogP3.90
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95751863
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 95751894
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 95751637
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylbutan-1-one
CID 95751939
N-[2-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 95751823
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110646606
[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
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone
CID 95751752
5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole
CID 95751743
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 95751783
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone;hydrochloride
CID 175666902

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-chlorophenyl)ethanone?
The IUPAC name of 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)ethanone (CID 95751934) is 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)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-chlorophenyl)ethanone?
The canonical SMILES for 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)ethanone is CC(C)(C)c1cnc(CN2CCCN(C(=O)Cc3ccc(Cl)cc3)CC2)o1.
What is the InChIKey of 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)ethanone?
The InChIKey is WOLCATSLFYLXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c1-21(2,3)18-14-23-19(27-18)15-24-9-4-10-25(12-11-24)20(26)13-16-5-7-17(22)8-6-16/h5-8,14H,4,9-13,15H2,1-3H3.
What are the key properties of 1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)ethanone?
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)ethanone has a molecular weight of 389.93 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-chlorophenyl)ethanone is sourced from PubChem (CID 95751934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).