1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

C16H21N5O2 — CID 70707902

IUPAC1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCc1ccc(-c2noc(CCC(=O)N3CCCCCC3)n2)nn1
InChIInChI=1S/C16H21N5O2/c1-12-6-7-13(19-18-12)16-17-14(23-20-16)8-9-15(22)21-10-4-2-3-5-11-21/h6-7H,2-5,8-11H2,1H3
InChIKeyYVXRXSWHNGUGLL-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.17
Rot. Bonds4

About 1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 70707902) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID70707902
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCc1ccc(-c2noc(CCC(=O)N3CCCCCC3)n2)nn1
InChIInChI=1S/C16H21N5O2/c1-12-6-7-13(19-18-12)16-17-14(23-20-16)8-9-15(22)21-10-4-2-3-5-11-21/h6-7H,2-5,8-11H2,1H3
InChIKeyYVXRXSWHNGUGLL-UHFFFAOYSA-N
XLogP2.17
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 3747520
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylpropan-1-one
CID 36656689
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 35616188
1-piperidin-1-yl-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 3809016
3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 2992728
[2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55554287
3-[3-(1H-indol-6-yl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 71701015
6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 53063539
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570462
1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 6931138
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 56511752

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 70707902) is 1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one is Cc1ccc(-c2noc(CCC(=O)N3CCCCCC3)n2)nn1.
What is the InChIKey of 1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is YVXRXSWHNGUGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-12-6-7-13(19-18-12)16-17-14(23-20-16)8-9-15(22)21-10-4-2-3-5-11-21/h6-7H,2-5,8-11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 315.38 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 70707902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).