1-(azepan-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-1-one

C13H22N4O2 — CID 54903759

IUPAC1-(azepan-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-1-one
SMILESCc1noc(CNC(C)C(=O)N2CCCCCC2)n1
InChIInChI=1S/C13H22N4O2/c1-10(14-9-12-15-11(2)16-19-12)13(18)17-7-5-3-4-6-8-17/h10,14H,3-9H2,1-2H3
InChIKeyPEMUGAYZAUQBBZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.26
Rot. Bonds4

About 1-(azepan-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-1-one

1-(azepan-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-1-one (PubChem CID 54903759) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-1-one
PubChem CID54903759
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-(azepan-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-1-one
SMILESCc1noc(CNC(C)C(=O)N2CCCCCC2)n1
InChIInChI=1S/C13H22N4O2/c1-10(14-9-12-15-11(2)16-19-12)13(18)17-7-5-3-4-6-8-17/h10,14H,3-9H2,1-2H3
InChIKeyPEMUGAYZAUQBBZ-UHFFFAOYSA-N
XLogP1.26
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 106416090
2-(1,2-oxazol-5-ylmethylamino)-1-piperidin-1-ylpropan-1-one
CID 106417708
N-(methylcarbamoyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanamide
CID 54903567
1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one
CID 104589380
2-[(6-methyl-3-pyridinyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 62997460
1-(azepan-1-yl)-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]propan-1-one
CID 78961619
2-(furan-2-ylmethylamino)-1-piperidin-1-ylpropan-1-one
CID 43083284
2-[(2-ethylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 62392311
2-[(5-hydroxy-2-pyridinyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 113384058
2-[(4-bromothiophen-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 54866286
1-piperidin-1-yl-2-(pyrazin-2-ylmethylamino)propan-1-one
CID 62761838
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 115592259

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-1-one (CID 54903759) is 1-(azepan-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-1-one is Cc1noc(CNC(C)C(=O)N2CCCCCC2)n1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-1-one?
The InChIKey is PEMUGAYZAUQBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-10(14-9-12-15-11(2)16-19-12)13(18)17-7-5-3-4-6-8-17/h10,14H,3-9H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-1-one?
1-(azepan-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-1-one has a molecular weight of 266.34 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-1-one is sourced from PubChem (CID 54903759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).