2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole

C22H19ClN4O2 — CID 95315437

IUPAC2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole
SMILESClc1cccc(-c2noc([C@@H]3CC34CCN(c3nc5ccccc5o3)CC4)n2)c1
InChIInChI=1S/C22H19ClN4O2/c23-15-5-3-4-14(12-15)19-25-20(29-26-19)16-13-22(16)8-10-27(11-9-22)21-24-17-6-1-2-7-18(17)28-21/h1-7,12,16H,8-11,13H2/t16-/m0/s1
InChIKeyJWTFNNAGCODEKH-INIZCTEOSA-N
MW406.87 g/mol
LogP5.31
Rot. Bonds3

About 2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole

2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole (PubChem CID 95315437) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole
PubChem CID95315437
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole
SMILESClc1cccc(-c2noc([C@@H]3CC34CCN(c3nc5ccccc5o3)CC4)n2)c1
InChIInChI=1S/C22H19ClN4O2/c23-15-5-3-4-14(12-15)19-25-20(29-26-19)16-13-22(16)8-10-27(11-9-22)21-24-17-6-1-2-7-18(17)28-21/h1-7,12,16H,8-11,13H2/t16-/m0/s1
InChIKeyJWTFNNAGCODEKH-INIZCTEOSA-N
XLogP5.31
TPSA68.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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-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
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-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
3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole
CID 95311418
3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride
CID 86771426
3-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-oxadiazole
CID 133282203
3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole
CID 6946164
2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 133333645
5-[5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethanimidoyl-N-methylaniline
CID 142338249

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole?
The IUPAC name of 2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole (CID 95315437) is 2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole is Clc1cccc(-c2noc([C@@H]3CC34CCN(c3nc5ccccc5o3)CC4)n2)c1.
What is the InChIKey of 2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole?
The InChIKey is JWTFNNAGCODEKH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c23-15-5-3-4-14(12-15)19-25-20(29-26-19)16-13-22(16)8-10-27(11-9-22)21-24-17-6-1-2-7-18(17)28-21/h1-7,12,16H,8-11,13H2/t16-/m0/s1.
What are the key properties of 2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole?
2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole has a molecular weight of 406.87 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole is sourced from PubChem (CID 95315437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).