[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone

C21H27N7O2 — CID 95751774

IUPAC[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
SMILESCC(C)(C)c1cnc(CN2CCCN(C(=O)c3ccc(-n4cnnn4)cc3)CC2)o1
InChIInChI=1S/C21H27N7O2/c1-21(2,3)18-13-22-19(30-18)14-26-9-4-10-27(12-11-26)20(29)16-5-7-17(8-6-16)28-15-23-24-25-28/h5-8,13,15H,4,9-12,14H2,1-3H3
InChIKeyLWKVNGWDYMBDDT-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.30
Rot. Bonds4

About [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone

[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone (PubChem CID 95751774) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
PubChem CID95751774
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
SMILESCC(C)(C)c1cnc(CN2CCCN(C(=O)c3ccc(-n4cnnn4)cc3)CC2)o1
InChIInChI=1S/C21H27N7O2/c1-21(2,3)18-13-22-19(30-18)14-26-9-4-10-27(12-11-26)20(29)16-5-7-17(8-6-16)28-15-23-24-25-28/h5-8,13,15H,4,9-12,14H2,1-3H3
InChIKeyLWKVNGWDYMBDDT-UHFFFAOYSA-N
XLogP2.30
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[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]-(3-methyl-4-nitrophenyl)methanone
CID 95751950
[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]-2,2-dimethylbutan-1-one
CID 95751939
[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]-(3-methyl-1-benzofuran-2-yl)methanone
CID 95751760
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone;hydrochloride
CID 175666902
azocan-1-yl-[4-(tetrazol-1-yl)phenyl]methanone
CID 47006518
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-cyclopentylpyrazol-3-yl)methanone
CID 95751681
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
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95751863

Frequently Asked Questions

What is the IUPAC name of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone (CID 95751774) is [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone is CC(C)(C)c1cnc(CN2CCCN(C(=O)c3ccc(-n4cnnn4)cc3)CC2)o1.
What is the InChIKey of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is LWKVNGWDYMBDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-21(2,3)18-13-22-19(30-18)14-26-9-4-10-27(12-11-26)20(29)16-5-7-17(8-6-16)28-15-23-24-25-28/h5-8,13,15H,4,9-12,14H2,1-3H3.
What are the key properties of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 409.49 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 95751774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).