2-hydroxy-1-[6-hydroxy-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone

C13H22N4O5 — CID 74245034

IUPAC2-hydroxy-1-[6-hydroxy-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCOCCc1noc(CN2CCN(C(=O)CO)CC(O)C2)n1
InChIInChI=1S/C13H22N4O5/c1-21-5-2-11-14-12(22-15-11)8-16-3-4-17(13(20)9-18)7-10(19)6-16/h10,18-19H,2-9H2,1H3
InChIKeySOMHPHYOWCQOTO-UHFFFAOYSA-N
MW314.34 g/mol
LogP-1.74
Rot. Bonds6

About 2-hydroxy-1-[6-hydroxy-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone

2-hydroxy-1-[6-hydroxy-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 74245034) has the molecular formula C13H22N4O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-hydroxy-1-[6-hydroxy-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[6-hydroxy-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID74245034
Molecular FormulaC13H22N4O5
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Name2-hydroxy-1-[6-hydroxy-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCOCCc1noc(CN2CCN(C(=O)CO)CC(O)C2)n1
InChIInChI=1S/C13H22N4O5/c1-21-5-2-11-14-12(22-15-11)8-16-3-4-17(13(20)9-18)7-10(19)6-16/h10,18-19H,2-9H2,1H3
InChIKeySOMHPHYOWCQOTO-UHFFFAOYSA-N
XLogP-1.74
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4R)-4-(hydroxymethyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-ol
CID 56884679
[1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methanol
CID 111442495
1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-(methylamino)ethanone;dihydrochloride
CID 154901153
[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
3-(2-methoxyethyl)-5-[(3-pyridin-4-ylazetidin-1-yl)methyl]-1,2,4-oxadiazole
CID 56880364
(3R)-1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
CID 112733993
4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methyltetrazol-5-yl)morpholine
CID 163306571
1-[4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidin-1-yl]propan-1-one
CID 163338329
(3S,4R)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 135114116
N-[(3S,4R)-4-cyclopropyl-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]cyclobutanecarboxamide
CID 133128736
8-acetyl-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56883207
N-[(3R,4S)-4-cyclopropyl-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride
CID 154899606

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[6-hydroxy-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[6-hydroxy-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone (CID 74245034) is 2-hydroxy-1-[6-hydroxy-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[6-hydroxy-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[6-hydroxy-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone is COCCc1noc(CN2CCN(C(=O)CO)CC(O)C2)n1.
What is the InChIKey of 2-hydroxy-1-[6-hydroxy-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is SOMHPHYOWCQOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O5/c1-21-5-2-11-14-12(22-15-11)8-16-3-4-17(13(20)9-18)7-10(19)6-16/h10,18-19H,2-9H2,1H3.
What are the key properties of 2-hydroxy-1-[6-hydroxy-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone?
2-hydroxy-1-[6-hydroxy-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 314.34 g/mol, XLogP of -1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[6-hydroxy-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 74245034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).