3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride

C23H24Cl2N4O2 — CID 86771426

IUPAC3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride
SMILESCl.NC(=O)c1cccc(CN2CCC3(CC2)CC3c2nc(-c3cccc(Cl)c3)no2)c1
InChIInChI=1S/C23H23ClN4O2.ClH/c24-18-6-2-5-17(12-18)21-26-22(30-27-21)19-13-23(19)7-9-28(10-8-23)14-15-3-1-4-16(11-15)20(25)29;/h1-6,11-12,19H,7-10,13-14H2,(H2,25,29);1H
InChIKeyAJALCTKTRDSWSW-UHFFFAOYSA-N
MW459.38 g/mol
LogP4.68
Rot. Bonds5

About 3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride

3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride (PubChem CID 86771426) has the molecular formula C23H24Cl2N4O2 and a molecular weight of 459.38 g/mol. Its IUPAC name is 3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride
PubChem CID86771426
Molecular FormulaC23H24Cl2N4O2
Molecular Weight459.38 g/mol
Exact Mass458.13
IUPAC Name3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride
SMILESCl.NC(=O)c1cccc(CN2CCC3(CC2)CC3c2nc(-c3cccc(Cl)c3)no2)c1
InChIInChI=1S/C23H23ClN4O2.ClH/c24-18-6-2-5-17(12-18)21-26-22(30-27-21)19-13-23(19)7-9-28(10-8-23)14-15-3-1-4-16(11-15)20(25)29;/h1-6,11-12,19H,7-10,13-14H2,(H2,25,29);1H
InChIKeyAJALCTKTRDSWSW-UHFFFAOYSA-N
XLogP4.68
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride?
The IUPAC name of 3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride (CID 86771426) is 3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride.
What is the SMILES notation for 3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride?
The canonical SMILES for 3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride is Cl.NC(=O)c1cccc(CN2CCC3(CC2)CC3c2nc(-c3cccc(Cl)c3)no2)c1.
What is the InChIKey of 3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride?
The InChIKey is AJALCTKTRDSWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2.ClH/c24-18-6-2-5-17(12-18)21-26-22(30-27-21)19-13-23(19)7-9-28(10-8-23)14-15-3-1-4-16(11-15)20(25)29;/h1-6,11-12,19H,7-10,13-14H2,(H2,25,29);1H.
What are the key properties of 3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride?
3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride has a molecular weight of 459.38 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 86771426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).