3-[(2S)-azepan-2-yl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole

C14H20ClN5O — CID 97345804

IUPAC3-[(2S)-azepan-2-yl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole
SMILESCc1nn(Cc2nc([C@@H]3CCCCCN3)no2)c(C)c1Cl
InChIInChI=1S/C14H20ClN5O/c1-9-13(15)10(2)20(18-9)8-12-17-14(19-21-12)11-6-4-3-5-7-16-11/h11,16H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyOOJGJXMBYICTAU-NSHDSACASA-N
MW309.80 g/mol
LogP2.79
Rot. Bonds3

About 3-[(2S)-azepan-2-yl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole

3-[(2S)-azepan-2-yl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 97345804) has the molecular formula C14H20ClN5O and a molecular weight of 309.80 g/mol. Its IUPAC name is 3-[(2S)-azepan-2-yl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2S)-azepan-2-yl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID97345804
Molecular FormulaC14H20ClN5O
Molecular Weight309.80 g/mol
Exact Mass309.14
IUPAC Name3-[(2S)-azepan-2-yl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole
SMILESCc1nn(Cc2nc([C@@H]3CCCCCN3)no2)c(C)c1Cl
InChIInChI=1S/C14H20ClN5O/c1-9-13(15)10(2)20(18-9)8-12-17-14(19-21-12)11-6-4-3-5-7-16-11/h11,16H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyOOJGJXMBYICTAU-NSHDSACASA-N
XLogP2.79
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2S)-azepan-2-yl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(azepan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
CID 103972106
3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 84688673
N,N-dimethyl-1-(3-piperidin-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 63189531
3-(azepan-2-yl)-5-(ethoxymethyl)-1,2,4-oxadiazole;hydrochloride
CID 75484082
5-(cyclobutylmethyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 104879874
5-methyl-3-piperidin-2-yl-1,2,4-oxadiazole;dihydrochloride
CID 54592757
3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole
CID 97345764
5-[(1-methylpiperidin-2-yl)methyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 115078374
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 136529623
3-piperidin-2-yl-5-(propoxymethyl)-1,2,4-oxadiazole
CID 104879869
3-(azepan-2-yl)-5-(1,3-diethylpyrazol-5-yl)-1,2,4-oxadiazole
CID 104541133
3-(azepan-2-yl)-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 75484118

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-azepan-2-yl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(2S)-azepan-2-yl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole (CID 97345804) is 3-[(2S)-azepan-2-yl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2S)-azepan-2-yl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2S)-azepan-2-yl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole is Cc1nn(Cc2nc([C@@H]3CCCCCN3)no2)c(C)c1Cl.
What is the InChIKey of 3-[(2S)-azepan-2-yl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is OOJGJXMBYICTAU-NSHDSACASA-N. The full InChI is InChI=1S/C14H20ClN5O/c1-9-13(15)10(2)20(18-9)8-12-17-14(19-21-12)11-6-4-3-5-7-16-11/h11,16H,3-8H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-[(2S)-azepan-2-yl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole?
3-[(2S)-azepan-2-yl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 309.80 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-azepan-2-yl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 97345804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).