1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one

C14H22N4O3 — CID 71895509

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCC(=O)N1CCCN(C(=O)CCCc2nc(C)no2)CC1
InChIInChI=1S/C14H22N4O3/c1-11-15-13(21-16-11)5-3-6-14(20)18-8-4-7-17(9-10-18)12(2)19/h3-10H2,1-2H3
InChIKeyNKNALDCGYIBMFZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.78
Rot. Bonds4

About 1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one

1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 71895509) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID71895509
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCC(=O)N1CCCN(C(=O)CCCc2nc(C)no2)CC1
InChIInChI=1S/C14H22N4O3/c1-11-15-13(21-16-11)5-3-6-14(20)18-8-4-7-17(9-10-18)12(2)19/h3-10H2,1-2H3
InChIKeyNKNALDCGYIBMFZ-UHFFFAOYSA-N
XLogP0.78
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-hydroxyazetidin-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 71853002
4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
CID 86823272
2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833388
4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 95978540
N-(2-ethylphenyl)-2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]piperazin-1-yl]acetamide
CID 55789750
4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 94174272
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 126792760
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 55713045
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-5-one
CID 62046417
1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 75493464
1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110064493
(2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124696269

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 71895509) is 1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one is CC(=O)N1CCCN(C(=O)CCCc2nc(C)no2)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is NKNALDCGYIBMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-11-15-13(21-16-11)5-3-6-14(20)18-8-4-7-17(9-10-18)12(2)19/h3-10H2,1-2H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 294.35 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 71895509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).