benzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one

C76H84N12O16 — CID 167669193

IUPACbenzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one
SMILESCC1(C)CN(C(=O)OCc2ccccc2)CC(c2ccc3[nH]c(=O)oc3c2)N1.CC1(C)COCC(c2ccc3[nH]c(=O)oc3c2)N1.O=C(OCc1ccccc1)N1CCNC(c2ccc3[nH]c(=O)oc3c2)C1.O=c1[nH]c2ccc(C3CCCCN3)cc2o1.O=c1[nH]c2ccc(C3COCCN3)cc2o1
InChIInChI=1S/C21H23N3O4.C19H19N3O4.C13H16N2O3.C12H14N2O2.C11H12N2O3/c1-21(2)13-24(20(26)27-12-14-6-4-3-5-7-14)11-17(23-21)15-8-9-16-18(10-15)28-19(25)22-16;23-18-21-15-7-6-14(10-17(15)26-18)16-11-22(9-8-20-16)19(24)25-12-13-4-2-1-3-5-13;1-13(2)7-17-6-10(15-13)8-3-4-9-11(5-8)18-12(16)14-9;15-12-14-10-5-4-8(7-11(10)16-12)9-3-1-2-6-13-9;14-11-13-8-2-1-7(5-10(8)16-11)9-6-15-4-3-12-9/h3-10,17,23H,11-13H2,1-2H3,(H,22,25);1-7,10,16,20H,8-9,11-12H2,(H,21,23);3-5,10,15H,6-7H2,1-2H3,(H,14,16);4-5,7,9,13H,1-3,6H2,(H,14,15);1-2,5,9,12H,3-4,6H2,(H,13,14)
InChIKeyTVVIAUQWGGPBQZ-UHFFFAOYSA-N
MW1421.58 g/mol
LogP9.87
Rot. Bonds9

About benzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one

benzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one (PubChem CID 167669193) has the molecular formula C76H84N12O16 and a molecular weight of 1421.58 g/mol. Its IUPAC name is benzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Namebenzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one
PubChem CID167669193
Molecular FormulaC76H84N12O16
Molecular Weight1421.58 g/mol
Exact Mass1420.61
IUPAC Namebenzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one
SMILESCC1(C)CN(C(=O)OCc2ccccc2)CC(c2ccc3[nH]c(=O)oc3c2)N1.CC1(C)COCC(c2ccc3[nH]c(=O)oc3c2)N1.O=C(OCc1ccccc1)N1CCNC(c2ccc3[nH]c(=O)oc3c2)C1.O=c1[nH]c2ccc(C3CCCCN3)cc2o1.O=c1[nH]c2ccc(C3COCCN3)cc2o1
InChIInChI=1S/C21H23N3O4.C19H19N3O4.C13H16N2O3.C12H14N2O2.C11H12N2O3/c1-21(2)13-24(20(26)27-12-14-6-4-3-5-7-14)11-17(23-21)15-8-9-16-18(10-15)28-19(25)22-16;23-18-21-15-7-6-14(10-17(15)26-18)16-11-22(9-8-20-16)19(24)25-12-13-4-2-1-3-5-13;1-13(2)7-17-6-10(15-13)8-3-4-9-11(5-8)18-12(16)14-9;15-12-14-10-5-4-8(7-11(10)16-12)9-3-1-2-6-13-9;14-11-13-8-2-1-7(5-10(8)16-11)9-6-15-4-3-12-9/h3-10,17,23H,11-13H2,1-2H3,(H,22,25);1-7,10,16,20H,8-9,11-12H2,(H,21,23);3-5,10,15H,6-7H2,1-2H3,(H,14,16);4-5,7,9,13H,1-3,6H2,(H,14,15);1-2,5,9,12H,3-4,6H2,(H,13,14)
InChIKeyTVVIAUQWGGPBQZ-UHFFFAOYSA-N
XLogP9.87
TPSA367.69 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001421.58
LogP ≤ 59.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Analyze benzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperazine-1-carboxamide
CID 156178067
bis(4-tert-butyl-3H-1,3-benzoxazol-2-one);6-tert-butyl-3H-1,3-benzoxazol-2-one;7-tert-butyl-3H-1,3-benzoxazol-2-one;8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;7-tert-butyl-4-methyl-1,4-benzoxazin-3-one;8-tert-butyl-4-methyl-1,4-benzoxazin-3-one;4-tert-butyl-3-methyl-1,3-benzoxazol-2-one;7-tert-butyl-3-methyl-1,3-benzoxazol-2-one
CID 157583841
1-benzyl-4-(2-methoxyphenyl)piperazine;4-(4-benzylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-benzylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;1-(2-methoxyphenyl)-4-[(3-phenylphenyl)methyl]piperazine;4-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;4-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 158398341
4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-methyl-8-propan-2-yl-2,3-dihydro-1,4-benzoxazine;2-methyl-4-propan-2-yl-2,3-dihydro-1,3-benzoxazole;2-methyl-5-propan-2-yl-2,3-dihydro-1,3-benzoxazole;2-methyl-6-propan-2-yl-2,3-dihydro-1,3-benzoxazole;2-methyl-7-propan-2-yl-2,3-dihydro-1,3-benzoxazole;5-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;4-propan-2-yl-2,3-dihydro-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1,3-benzoxazole;6-propan-2-yl-2,3-dihydro-1,3-benzoxazole;7-propan-2-yl-2,3-dihydro-1,3-benzoxazole
CID 161667609
6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-cyclohexyl-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-6-[(2R)-2-methylpiperidin-4-yl]-1,3-benzoxazol-2-one;3-methyl-6-[(2S)-2-methylpiperidin-4-yl]-1,3-benzoxazol-2-one;3-methyl-6-(2-methylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxa-5-azaspiro[3.5]nonan-8-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-4-piperidin-4-yl-1,3-benzoxazol-2-one;3-methyl-5-piperidin-4-yl-1,3-benzoxazol-2-one;3-methyl-6-piperidin-4-yl-1,3-benzoxazol-2-one;3-methyl-7-piperidin-4-yl-1,3-benzoxazol-2-one;3-(1-methylpiperidin-4-yl)-6-piperidin-4-yl-1,3-benzoxazol-2-one
CID 167535939
tert-butyl 2,2-dimethyl-4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate;tert-butyl (2R)-2-methyl-4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate;tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperidine-1-carboxylate;tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate;tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperidine-1-carboxylate;tert-butyl 2-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate
CID 167553620
6-cyclohexyl-3-methyl-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-6-[(2R)-2-methylpiperidin-4-yl]-1,3-benzoxazol-2-one;3-methyl-6-[(2S)-2-methylpiperidin-4-yl]-1,3-benzoxazol-2-one;3-methyl-6-(2-methylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-4-piperidin-4-yl-1,3-benzoxazol-2-one
CID 167564020
Benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-6-morpholin-3-yl-1,3-benzoxazol-2-one;3-methyl-6-piperidin-2-yl-1,3-benzoxazol-2-one;3-methyl-6-pyrrolidin-2-yl-1,3-benzoxazol-2-one
CID 167565384
6-(8-Azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one
CID 167572338
Benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one
CID 167577794
6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;3-methyl-5-piperidin-4-yl-1,3-benzoxazol-2-one;3-methyl-6-piperidin-4-yl-1,3-benzoxazol-2-one;3-methyl-7-piperidin-4-yl-1,3-benzoxazol-2-one;3-(1-methylpiperidin-4-yl)-6-piperidin-4-yl-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one
CID 167583770
benzyl 4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate;benzyl 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 8-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxa-5-azaspiro[3.5]non-7-ene-5-carboxylate;benzyl 4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 8-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-oxa-5-azaspiro[3.5]non-7-ene-5-carboxylate;tert-butyl 3-hydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperidine-1-carboxylate;tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;6-(cyclohexen-1-yl)-3H-1,3-benzoxazol-2-one;7-(1,2,3,6-tetrahydropyridin-4-yl)-3H-1,3-benzoxazol-2-one
CID 167610364

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one?
The IUPAC name of benzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one (CID 167669193) is benzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for benzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for benzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one is CC1(C)CN(C(=O)OCc2ccccc2)CC(c2ccc3[nH]c(=O)oc3c2)N1.CC1(C)COCC(c2ccc3[nH]c(=O)oc3c2)N1.O=C(OCc1ccccc1)N1CCNC(c2ccc3[nH]c(=O)oc3c2)C1.O=c1[nH]c2ccc(C3CCCCN3)cc2o1.O=c1[nH]c2ccc(C3COCCN3)cc2o1.
What is the InChIKey of benzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one?
The InChIKey is TVVIAUQWGGPBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4.C19H19N3O4.C13H16N2O3.C12H14N2O2.C11H12N2O3/c1-21(2)13-24(20(26)27-12-14-6-4-3-5-7-14)11-17(23-21)15-8-9-16-18(10-15)28-19(25)22-16;23-18-21-15-7-6-14(10-17(15)26-18)16-11-22(9-8-20-16)19(24)25-12-13-4-2-1-3-5-13;1-13(2)7-17-6-10(15-13)8-3-4-9-11(5-8)18-12(16)14-9;15-12-14-10-5-4-8(7-11(10)16-12)9-3-1-2-6-13-9;14-11-13-8-2-1-7(5-10(8)16-11)9-6-15-4-3-12-9/h3-10,17,23H,11-13H2,1-2H3,(H,22,25);1-7,10,16,20H,8-9,11-12H2,(H,21,23);3-5,10,15H,6-7H2,1-2H3,(H,14,16);4-5,7,9,13H,1-3,6H2,(H,14,15);1-2,5,9,12H,3-4,6H2,(H,13,14).
What are the key properties of benzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one?
benzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one has a molecular weight of 1421.58 g/mol, XLogP of 9.87, 9 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 167669193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).