[4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C16H23N5O4 — CID 138387850

IUPAC[4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCOCCc1noc(CN2CCCN(C(=O)c3cc(C)on3)CC2)n1
InChIInChI=1S/C16H23N5O4/c1-12-10-13(18-24-12)16(22)21-6-3-5-20(7-8-21)11-15-17-14(19-25-15)4-9-23-2/h10H,3-9,11H2,1-2H3
InChIKeyYRMMEINEMDWTAF-UHFFFAOYSA-N
MW349.39 g/mol
LogP0.90
Rot. Bonds6

About [4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 138387850) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is [4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID138387850
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Name[4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCOCCc1noc(CN2CCCN(C(=O)c3cc(C)on3)CC2)n1
InChIInChI=1S/C16H23N5O4/c1-12-10-13(18-24-12)16(22)21-6-3-5-20(7-8-21)11-15-17-14(19-25-15)4-9-23-2/h10H,3-9,11H2,1-2H3
InChIKeyYRMMEINEMDWTAF-UHFFFAOYSA-N
XLogP0.90
TPSA97.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone with MolForge

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Related Compounds

[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone
CID 136536784
methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110645755
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 47881666
(1,3-dimethylpyrrol-2-yl)-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 136534566
3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110645765
[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(4-propylphenyl)methanone
CID 134706867
2-hydroxy-1-[6-hydroxy-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 74245034
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51176978
[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 110645702
(5-methyl-1,2-oxazol-3-yl)-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110645762
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 9238002
[1-(2-methoxyethyl)-1,8-diazaspiro[3.5]nonan-8-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 131678675

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 138387850) is [4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is COCCc1noc(CN2CCCN(C(=O)c3cc(C)on3)CC2)n1.
What is the InChIKey of [4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is YRMMEINEMDWTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4/c1-12-10-13(18-24-12)16(22)21-6-3-5-20(7-8-21)11-15-17-14(19-25-15)4-9-23-2/h10H,3-9,11H2,1-2H3.
What are the key properties of [4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 349.39 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 138387850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).