2-(1,3-benzothiazol-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone

C144H206N12O26S8 — CID 159720866

IUPAC2-(1,3-benzothiazol-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(Cc3ccncc3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3c(c2)CCC3)CC1.CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3c(c2)OCCO3)CC1.CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3ncsc3c2)CC1.CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3ocnc3c2)CC1.CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2cccc(C(N)=O)c2)CC1.CC(C)NC(=O)c1cccc(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C24H32N2O3S.C22H34N2O4S.C21H31NO3S.C20H29NO5S.C19H26N2O4S.C19H28N2O4S.C19H26N2O3S2/c1-24(2,3)30(28,29)18-22-10-14-26(15-11-22)23(27)17-20-6-4-19(5-7-20)16-21-8-12-25-13-9-21;1-16(2)23-21(26)19-8-6-7-18(13-19)14-20(25)24-11-9-17(10-12-24)15-29(27,28)22(3,4)5;1-21(2,3)26(24,25)15-16-9-11-22(12-10-16)20(23)14-17-7-8-18-5-4-6-19(18)13-17;1-20(2,3)27(23,24)14-15-6-8-21(9-7-15)19(22)13-16-4-5-17-18(12-16)26-11-10-25-17;1-19(2,3)26(23,24)12-14-6-8-21(9-7-14)18(22)11-15-4-5-17-16(10-15)20-13-25-17;1-19(2,3)26(24,25)13-14-7-9-21(10-8-14)17(22)12-15-5-4-6-16(11-15)18(20)23;1-19(2,3)26(23,24)12-14-6-8-21(9-7-14)18(22)11-15-4-5-16-17(10-15)25-13-20-16/h4-9,12-13,22H,10-11,14-18H2,1-3H3;6-8,13,16-17H,9-12,14-15H2,1-5H3,(H,23,26);7-8,13,16H,4-6,9-12,14-15H2,1-3H3;4-5,12,15H,6-11,13-14H2,1-3H3;4-5,10,13-14H,6-9,11-12H2,1-3H3;4-6,11,14H,7-10,12-13H2,1-3H3,(H2,20,23);4-5,10,13-14H,6-9,11-12H2,1-3H3
InChIKeyNAADLAOAZAFBBO-UHFFFAOYSA-N
MW2777.83 g/mol
LogP20.00
Rot. Bonds33

About 2-(1,3-benzothiazol-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone

2-(1,3-benzothiazol-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone (PubChem CID 159720866) has the molecular formula C144H206N12O26S8 and a molecular weight of 2777.83 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone
PubChem CID159720866
Molecular FormulaC144H206N12O26S8
Molecular Weight2777.83 g/mol
Exact Mass2775.29
IUPAC Name2-(1,3-benzothiazol-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(Cc3ccncc3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3c(c2)CCC3)CC1.CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3c(c2)OCCO3)CC1.CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3ncsc3c2)CC1.CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3ocnc3c2)CC1.CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2cccc(C(N)=O)c2)CC1.CC(C)NC(=O)c1cccc(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C24H32N2O3S.C22H34N2O4S.C21H31NO3S.C20H29NO5S.C19H26N2O4S.C19H28N2O4S.C19H26N2O3S2/c1-24(2,3)30(28,29)18-22-10-14-26(15-11-22)23(27)17-20-6-4-19(5-7-20)16-21-8-12-25-13-9-21;1-16(2)23-21(26)19-8-6-7-18(13-19)14-20(25)24-11-9-17(10-12-24)15-29(27,28)22(3,4)5;1-21(2,3)26(24,25)15-16-9-11-22(12-10-16)20(23)14-17-7-8-18-5-4-6-19(18)13-17;1-20(2,3)27(23,24)14-15-6-8-21(9-7-15)19(22)13-16-4-5-17-18(12-16)26-11-10-25-17;1-19(2,3)26(23,24)12-14-6-8-21(9-7-14)18(22)11-15-4-5-17-16(10-15)20-13-25-17;1-19(2,3)26(24,25)13-14-7-9-21(10-8-14)17(22)12-15-5-4-6-16(11-15)18(20)23;1-19(2,3)26(23,24)12-14-6-8-21(9-7-14)18(22)11-15-4-5-16-17(10-15)25-13-20-16/h4-9,12-13,22H,10-11,14-18H2,1-3H3;6-8,13,16-17H,9-12,14-15H2,1-5H3,(H,23,26);7-8,13,16H,4-6,9-12,14-15H2,1-3H3;4-5,12,15H,6-11,13-14H2,1-3H3;4-5,10,13-14H,6-9,11-12H2,1-3H3;4-6,11,14H,7-10,12-13H2,1-3H3,(H2,20,23);4-5,10,13-14H,6-9,11-12H2,1-3H3
InChIKeyNAADLAOAZAFBBO-UHFFFAOYSA-N
XLogP20.00
TPSA523.61 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds33
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002777.83
LogP ≤ 520.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Analyze 2-(1,3-benzothiazol-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone with MolForge

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Related Compounds

Angelica polyclada tincture
CID 168009840
6-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;6-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2,3-dihydro-1H-indene;(2R,6S)-4-[4-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,6-dimethylmorpholine;3-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide;1-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4-(trifluoromethyl)benzene;5-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-1,2,3,4-tetrahydronaphthalene
CID 157053781
6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene
CID 157452083
6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;heptakis(propane-2-sulfinate);N-propan-2-yl-3-(7-propan-2-ylsulfonylheptyl)benzamide
CID 158650788
5-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-4-(difluoromethoxy)benzene;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-chromene;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;6-tert-butyl-2,2-dimethyl-3,4-dihydrochromene;1-tert-butyl-4-methoxybenzene;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine
CID 158852118
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzothiazol-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone
CID 161248921
4-(4-oxo-9-propan-2-ylsulfonylnonyl)benzenesulfonamide;N-propan-2-yl-3-(7-propan-2-ylsulfonylheptyl)benzamide;6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;4-[[4-(7-propan-2-ylsulfonylheptyl)phenyl]methyl]pyridine;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene
CID 161320918
5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate
CID 157228337
5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzoxazole;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2,3-dihydro-1H-indene;3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide;4-[4-(4-methylcyclohexyl)butyl]benzenesulfonamide;3-[2-(4-methylcyclohexyl)ethyl]benzamide;6-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;4-[[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methyl]pyridine;tetrakis(2-methylpropane-2-sulfinate)
CID 157437566
2-(1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;4-[4-oxo-4-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]butyl]benzenesulfonamide;3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]-N-propan-2-ylbenzamide;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 157497519
N-propan-2-yl-3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzamide;4-[4-[4-(propan-2-ylsulfonylmethyl)phenyl]butyl]benzenesulfonamide;6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzothiazole;5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1-benzothiophene;5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzoxazole;4-[[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]methyl]pyridine;1,2,3-trimethoxy-5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene
CID 157661101
3-heptylbenzamide;6-heptyl-1,3-benzothiazole;5-heptyl-1,3-benzoxazole;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;hexakis(2-methylpropane-2-sulfinate)
CID 157809099

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone (CID 159720866) is 2-(1,3-benzothiazol-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone is CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(Cc3ccncc3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3c(c2)CCC3)CC1.CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3c(c2)OCCO3)CC1.CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3ncsc3c2)CC1.CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3ocnc3c2)CC1.CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2cccc(C(N)=O)c2)CC1.CC(C)NC(=O)c1cccc(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone?
The InChIKey is NAADLAOAZAFBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S.C22H34N2O4S.C21H31NO3S.C20H29NO5S.C19H26N2O4S.C19H28N2O4S.C19H26N2O3S2/c1-24(2,3)30(28,29)18-22-10-14-26(15-11-22)23(27)17-20-6-4-19(5-7-20)16-21-8-12-25-13-9-21;1-16(2)23-21(26)19-8-6-7-18(13-19)14-20(25)24-11-9-17(10-12-24)15-29(27,28)22(3,4)5;1-21(2,3)26(24,25)15-16-9-11-22(12-10-16)20(23)14-17-7-8-18-5-4-6-19(18)13-17;1-20(2,3)27(23,24)14-15-6-8-21(9-7-15)19(22)13-16-4-5-17-18(12-16)26-11-10-25-17;1-19(2,3)26(23,24)12-14-6-8-21(9-7-14)18(22)11-15-4-5-17-16(10-15)20-13-25-17;1-19(2,3)26(24,25)13-14-7-9-21(10-8-14)17(22)12-15-5-4-6-16(11-15)18(20)23;1-19(2,3)26(23,24)12-14-6-8-21(9-7-14)18(22)11-15-4-5-16-17(10-15)25-13-20-16/h4-9,12-13,22H,10-11,14-18H2,1-3H3;6-8,13,16-17H,9-12,14-15H2,1-5H3,(H,23,26);7-8,13,16H,4-6,9-12,14-15H2,1-3H3;4-5,12,15H,6-11,13-14H2,1-3H3;4-5,10,13-14H,6-9,11-12H2,1-3H3;4-6,11,14H,7-10,12-13H2,1-3H3,(H2,20,23);4-5,10,13-14H,6-9,11-12H2,1-3H3.
What are the key properties of 2-(1,3-benzothiazol-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone?
2-(1,3-benzothiazol-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone has a molecular weight of 2777.83 g/mol, XLogP of 20.00, 33 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;2-(1,3-benzoxazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone is sourced from PubChem (CID 159720866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).