1-[4-(1,3-oxazole-5-carbonyl)-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone

C18H21N3O4 — CID 110258755

IUPAC1-[4-(1,3-oxazole-5-carbonyl)-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnco2)CC(COc2ccccc2)C1
InChIInChI=1S/C18H21N3O4/c1-14(22)20-7-8-21(18(23)17-9-19-13-25-17)11-15(10-20)12-24-16-5-3-2-4-6-16/h2-6,9,13,15H,7-8,10-12H2,1H3
InChIKeyIEKYDLWTIYJTDL-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.67
Rot. Bonds4

About 1-[4-(1,3-oxazole-5-carbonyl)-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone

1-[4-(1,3-oxazole-5-carbonyl)-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110258755) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[4-(1,3-oxazole-5-carbonyl)-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-oxazole-5-carbonyl)-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110258755
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-[4-(1,3-oxazole-5-carbonyl)-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnco2)CC(COc2ccccc2)C1
InChIInChI=1S/C18H21N3O4/c1-14(22)20-7-8-21(18(23)17-9-19-13-25-17)11-15(10-20)12-24-16-5-3-2-4-6-16/h2-6,9,13,15H,7-8,10-12H2,1H3
InChIKeyIEKYDLWTIYJTDL-UHFFFAOYSA-N
XLogP1.67
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-methoxy-3-(phenoxymethyl)pyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 132776385
furan-2-yl-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110410357
prop-1-en-2-yl 3-(phenoxymethyl)azetidine-1-carboxylate
CID 89305173
1,3-oxazol-5-yl-[(3S)-3-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 95846143
[3-(4-methoxyphenyl)-4-methylpiperazin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 110098385
1,3-oxazol-5-yl-[4-(quinolin-3-ylmethyl)piperidin-1-yl]methanone
CID 118739871
[3-(4-methylphenoxy)azetidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 90650534
[2-(ethylamino)pyrimidin-5-yl]-[(3R)-3-(phenoxymethyl)piperidin-1-yl]methanone
CID 97156064
[4-(phenoxymethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 110638786
1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone
CID 110124498
3,4-dihydro-1H-isoquinolin-2-yl(1,3-oxazol-5-yl)methanone
CID 96587626
[(2S)-2-[6-(methylamino)-2-pyridinyl]morpholin-4-yl]-(1,3-oxazol-5-yl)methanone
CID 125003170

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-oxazole-5-carbonyl)-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(1,3-oxazole-5-carbonyl)-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone (CID 110258755) is 1-[4-(1,3-oxazole-5-carbonyl)-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1,3-oxazole-5-carbonyl)-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(1,3-oxazole-5-carbonyl)-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cnco2)CC(COc2ccccc2)C1.
What is the InChIKey of 1-[4-(1,3-oxazole-5-carbonyl)-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is IEKYDLWTIYJTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-14(22)20-7-8-21(18(23)17-9-19-13-25-17)11-15(10-20)12-24-16-5-3-2-4-6-16/h2-6,9,13,15H,7-8,10-12H2,1H3.
What are the key properties of 1-[4-(1,3-oxazole-5-carbonyl)-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(1,3-oxazole-5-carbonyl)-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 343.38 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-oxazole-5-carbonyl)-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110258755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).