3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole

C22H26ClN5O2 — CID 95312319

IUPAC3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole
SMILESCCCCc1noc(CN2CCC3(CC2)C[C@@H]3c2nc(-c3cccc(Cl)c3)no2)n1
InChIInChI=1S/C22H26ClN5O2/c1-2-3-7-18-24-19(29-26-18)14-28-10-8-22(9-11-28)13-17(22)21-25-20(27-30-21)15-5-4-6-16(23)12-15/h4-6,12,17H,2-3,7-11,13-14H2,1H3/t17-/m1/s1
InChIKeyGXKXNMQYMGXTFX-QGZVFWFLSA-N
MW427.94 g/mol
LogP4.89
Rot. Bonds7

About 3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole

3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole (PubChem CID 95312319) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole
PubChem CID95312319
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Name3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole
SMILESCCCCc1noc(CN2CCC3(CC2)C[C@@H]3c2nc(-c3cccc(Cl)c3)no2)n1
InChIInChI=1S/C22H26ClN5O2/c1-2-3-7-18-24-19(29-26-18)14-28-10-8-22(9-11-28)13-17(22)21-25-20(27-30-21)15-5-4-6-16(23)12-15/h4-6,12,17H,2-3,7-11,13-14H2,1H3/t17-/m1/s1
InChIKeyGXKXNMQYMGXTFX-QGZVFWFLSA-N
XLogP4.89
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(3-chlorophenyl)-5-[(2S)-6-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole
CID 95331224
3-(3-chlorophenyl)-5-[6-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 56804565
3-(3-chlorophenyl)-5-[6-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 126776984
3-(3-chlorophenyl)-5-[(2R)-6-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole
CID 95311347
2-[(2R)-6-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-azaspiro[2.5]octan-2-yl]-5-phenyl-1,3,4-oxadiazole
CID 95617827
3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride
CID 86771426
2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole
CID 95315437
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923283
3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 126786540
3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole
CID 95311418
N-(4-butylphenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38155718
N-butyl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934210

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole (CID 95312319) is 3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole is CCCCc1noc(CN2CCC3(CC2)C[C@@H]3c2nc(-c3cccc(Cl)c3)no2)n1.
What is the InChIKey of 3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is GXKXNMQYMGXTFX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-2-3-7-18-24-19(29-26-18)14-28-10-8-22(9-11-28)13-17(22)21-25-20(27-30-21)15-5-4-6-16(23)12-15/h4-6,12,17H,2-3,7-11,13-14H2,1H3/t17-/m1/s1.
What are the key properties of 3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole?
3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 427.94 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95312319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).