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

C22H33N5O2 — CID 95751681

IUPAC[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-cyclopentylpyrazol-3-yl)methanone
SMILESCC(C)(C)c1cnc(CN2CCCN(C(=O)c3ccn(C4CCCC4)n3)CC2)o1
InChIInChI=1S/C22H33N5O2/c1-22(2,3)19-15-23-20(29-19)16-25-10-6-11-26(14-13-25)21(28)18-9-12-27(24-18)17-7-4-5-8-17/h9,12,15,17H,4-8,10-11,13-14,16H2,1-3H3
InChIKeyKWTZECGHEPNLPP-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.63
Rot. Bonds4

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

[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-cyclopentylpyrazol-3-yl)methanone (PubChem CID 95751681) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-cyclopentylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-cyclopentylpyrazol-3-yl)methanone
PubChem CID95751681
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-cyclopentylpyrazol-3-yl)methanone
SMILESCC(C)(C)c1cnc(CN2CCCN(C(=O)c3ccn(C4CCCC4)n3)CC2)o1
InChIInChI=1S/C22H33N5O2/c1-22(2,3)19-15-23-20(29-19)16-25-10-6-11-26(14-13-25)21(28)18-9-12-27(24-18)17-7-4-5-8-17/h9,12,15,17H,4-8,10-11,13-14,16H2,1-3H3
InChIKeyKWTZECGHEPNLPP-UHFFFAOYSA-N
XLogP3.63
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone;hydrochloride
CID 175666902
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone
CID 95751693
[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]-(4-nitrophenyl)methanone
CID 95751871
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 95751774
N-[2-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 95751823
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-chlorophenyl)ethanone
CID 95751934
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 95751950

Frequently Asked Questions

What is the IUPAC name of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-cyclopentylpyrazol-3-yl)methanone?
The IUPAC name of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-cyclopentylpyrazol-3-yl)methanone (CID 95751681) is [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-cyclopentylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-cyclopentylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-cyclopentylpyrazol-3-yl)methanone is CC(C)(C)c1cnc(CN2CCCN(C(=O)c3ccn(C4CCCC4)n3)CC2)o1.
What is the InChIKey of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-cyclopentylpyrazol-3-yl)methanone?
The InChIKey is KWTZECGHEPNLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-22(2,3)19-15-23-20(29-19)16-25-10-6-11-26(14-13-25)21(28)18-9-12-27(24-18)17-7-4-5-8-17/h9,12,15,17H,4-8,10-11,13-14,16H2,1-3H3.
What are the key properties of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-cyclopentylpyrazol-3-yl)methanone?
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-cyclopentylpyrazol-3-yl)methanone has a molecular weight of 399.54 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(1-cyclopentylpyrazol-3-yl)methanone is sourced from PubChem (CID 95751681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).