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

C18H28N6O2 — CID 128661517

IUPAC1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCc1nccn1CC(=O)N1CCCN(Cc2noc(C(C)(C)C)n2)CC1
InChIInChI=1S/C18H28N6O2/c1-14-19-6-9-24(14)13-16(25)23-8-5-7-22(10-11-23)12-15-20-17(26-21-15)18(2,3)4/h6,9H,5,7-8,10-13H2,1-4H3
InChIKeySSUXBMDRERJQSE-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.61
Rot. Bonds4

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

1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone (PubChem CID 128661517) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone
PubChem CID128661517
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCc1nccn1CC(=O)N1CCCN(Cc2noc(C(C)(C)C)n2)CC1
InChIInChI=1S/C18H28N6O2/c1-14-19-6-9-24(14)13-16(25)23-8-5-7-22(10-11-23)12-15-20-17(26-21-15)18(2,3)4/h6,9H,5,7-8,10-13H2,1-4H3
InChIKeySSUXBMDRERJQSE-UHFFFAOYSA-N
XLogP1.61
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone
CID 71980219
1-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 134705406
3-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982846
N-ethyl-3-[3-[[4-[3-(2-methylimidazol-1-yl)propanoyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 46278477
1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 71875363
5-tert-butyl-3-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 133429467
2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119293
2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone
CID 120752571
2-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]acetic acid
CID 62690798
2-(2-methylimidazol-1-yl)-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70732883
3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile
CID 131922462
5-tert-butyl-3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 71935486

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone?
The IUPAC name of 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone (CID 128661517) is 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone is Cc1nccn1CC(=O)N1CCCN(Cc2noc(C(C)(C)C)n2)CC1.
What is the InChIKey of 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone?
The InChIKey is SSUXBMDRERJQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-14-19-6-9-24(14)13-16(25)23-8-5-7-22(10-11-23)12-15-20-17(26-21-15)18(2,3)4/h6,9H,5,7-8,10-13H2,1-4H3.
What are the key properties of 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone?
1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone has a molecular weight of 360.46 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone is sourced from PubChem (CID 128661517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).