5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine

C195H279F2N17O13S4 — CID 159228487

IUPAC5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine
SMILESC=S(C)(=O)Nc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(O)c(F)c1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1ccc2c(c1)CC(=O)C2.CC(C)(C)c1ccc2c(c1)CCNC2=O.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2nccn2c1.CCc1ccc(C(C)(C)C)cc1.CN(C)C(=O)c1ccc(C(C)(C)C)cc1.CN(C)S(=O)(=O)c1ccc(C(C)(C)C)cc1.CN(C)c1ccc(C(C)(C)C)cn1.CN1CCN(C(=O)c2cccc(C(C)(C)C)c2)CC1.CN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.CN1CCOc2cc(C(C)(C)C)cnc21.Cn1ncc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C16H24N2O.C15H24N2O2S.C13H17NO.C13H19NO.C13H16O.C12H18N2O.C12H16N2.C12H19NO2S.C12H19NOS.C12H15N.C12H18.C11H14N2.C11H18N2.C11H16O2S.C10H13FO.C10H13F/c1-16(2,3)14-7-5-6-13(12-14)15(19)18-10-8-17(4)9-11-18;1-15(2,3)13-5-7-14(8-6-13)20(18,19)17-11-9-16(4)10-12-17;1-13(2,3)10-4-5-11-9(8-10)6-7-14-12(11)15;1-13(2,3)11-8-6-10(7-9-11)12(15)14(4)5;1-13(2,3)11-5-4-9-7-12(14)8-10(9)6-11;1-12(2,3)9-7-10-11(13-8-9)14(4)5-6-15-10;1-12(2,3)10-6-5-9-8-13-14(4)11(9)7-10;1-12(2,3)10-6-8-11(9-7-10)16(14,15)13(4)5;1-12(2,3)10-6-8-11(9-7-10)13-15(4,5)14;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-5-10-6-8-11(9-7-10)12(2,3)4;1-11(2,3)9-4-5-10-12-6-7-13(10)8-9;1-11(2,3)9-6-7-10(12-8-9)13(4)5;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-10(2,3)7-4-5-9(12)8(11)6-7;1-10(2,3)8-4-6-9(11)7-5-8/h5-7,12H,8-11H2,1-4H3;5-8H,9-12H2,1-4H3;4-5,8H,6-7H2,1-3H3,(H,14,15);6-9H,1-5H3;4-6H,7-8H2,1-3H3;7-8H,5-6H2,1-4H3;5-8H,1-4H3;6-9H,1-5H3;6-9H,4H2,1-3,5H3,(H,13,14);4-8,13H,1-3H3;6-9H,5H2,1-4H3;4-8H,1-3H3;6-8H,1-5H3;5-8H,1-4H3;4-6,12H,1-3H3;4-7H,1-3H3
InChIKeyKSOZULZSLRFUSY-UHFFFAOYSA-N
MW3235.75 g/mol
LogP42.30
Rot. Bonds11

About 5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine

5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine (PubChem CID 159228487) has the molecular formula C195H279F2N17O13S4 and a molecular weight of 3235.75 g/mol. Its IUPAC name is 5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine
PubChem CID159228487
Molecular FormulaC195H279F2N17O13S4
Molecular Weight3235.75 g/mol
Exact Mass3233.05
IUPAC Name5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine
SMILESC=S(C)(=O)Nc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(O)c(F)c1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1ccc2c(c1)CC(=O)C2.CC(C)(C)c1ccc2c(c1)CCNC2=O.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2nccn2c1.CCc1ccc(C(C)(C)C)cc1.CN(C)C(=O)c1ccc(C(C)(C)C)cc1.CN(C)S(=O)(=O)c1ccc(C(C)(C)C)cc1.CN(C)c1ccc(C(C)(C)C)cn1.CN1CCN(C(=O)c2cccc(C(C)(C)C)c2)CC1.CN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.CN1CCOc2cc(C(C)(C)C)cnc21.Cn1ncc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C16H24N2O.C15H24N2O2S.C13H17NO.C13H19NO.C13H16O.C12H18N2O.C12H16N2.C12H19NO2S.C12H19NOS.C12H15N.C12H18.C11H14N2.C11H18N2.C11H16O2S.C10H13FO.C10H13F/c1-16(2,3)14-7-5-6-13(12-14)15(19)18-10-8-17(4)9-11-18;1-15(2,3)13-5-7-14(8-6-13)20(18,19)17-11-9-16(4)10-12-17;1-13(2,3)10-4-5-11-9(8-10)6-7-14-12(11)15;1-13(2,3)11-8-6-10(7-9-11)12(15)14(4)5;1-13(2,3)11-5-4-9-7-12(14)8-10(9)6-11;1-12(2,3)9-7-10-11(13-8-9)14(4)5-6-15-10;1-12(2,3)10-6-5-9-8-13-14(4)11(9)7-10;1-12(2,3)10-6-8-11(9-7-10)16(14,15)13(4)5;1-12(2,3)10-6-8-11(9-7-10)13-15(4,5)14;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-5-10-6-8-11(9-7-10)12(2,3)4;1-11(2,3)9-4-5-10-12-6-7-13(10)8-9;1-11(2,3)9-6-7-10(12-8-9)13(4)5;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-10(2,3)7-4-5-9(12)8(11)6-7;1-10(2,3)8-4-6-9(11)7-5-8/h5-7,12H,8-11H2,1-4H3;5-8H,9-12H2,1-4H3;4-5,8H,6-7H2,1-3H3,(H,14,15);6-9H,1-5H3;4-6H,7-8H2,1-3H3;7-8H,5-6H2,1-4H3;5-8H,1-4H3;6-9H,1-5H3;6-9H,4H2,1-3,5H3,(H,13,14);4-8,13H,1-3H3;6-9H,5H2,1-4H3;4-8H,1-3H3;6-8H,1-5H3;5-8H,1-4H3;4-6,12H,1-3H3;4-7H,1-3H3
InChIKeyKSOZULZSLRFUSY-UHFFFAOYSA-N
XLogP42.30
TPSA343.90 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003235.75
LogP ≤ 542.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopentyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(N'-methylcarbamimidoyl)phenyl]-2-pyridinyl]ethyl]-2-indazol-1-ylacetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 157781022
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopentyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 158137697
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopentyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-7-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 158339767
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopentyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-7-yl-2-pyridinyl)ethyl]acetamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 161868667
(E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide
CID 163534296
1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;N-[8-[2-[2-(methanesulfonamido)ethoxy]ethoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide;methyl 4-[4-morpholin-4-yl-6-[4-(2-oxobutyl)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 158961067
4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
CID 167579032

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine?
The IUPAC name of 5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine (CID 159228487) is 5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine.
What is the SMILES notation for 5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine?
The canonical SMILES for 5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine is C=S(C)(=O)Nc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(O)c(F)c1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1ccc2c(c1)CC(=O)C2.CC(C)(C)c1ccc2c(c1)CCNC2=O.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2nccn2c1.CCc1ccc(C(C)(C)C)cc1.CN(C)C(=O)c1ccc(C(C)(C)C)cc1.CN(C)S(=O)(=O)c1ccc(C(C)(C)C)cc1.CN(C)c1ccc(C(C)(C)C)cn1.CN1CCN(C(=O)c2cccc(C(C)(C)C)c2)CC1.CN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.CN1CCOc2cc(C(C)(C)C)cnc21.Cn1ncc2ccc(C(C)(C)C)cc21.
What is the InChIKey of 5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine?
The InChIKey is KSOZULZSLRFUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.C15H24N2O2S.C13H17NO.C13H19NO.C13H16O.C12H18N2O.C12H16N2.C12H19NO2S.C12H19NOS.C12H15N.C12H18.C11H14N2.C11H18N2.C11H16O2S.C10H13FO.C10H13F/c1-16(2,3)14-7-5-6-13(12-14)15(19)18-10-8-17(4)9-11-18;1-15(2,3)13-5-7-14(8-6-13)20(18,19)17-11-9-16(4)10-12-17;1-13(2,3)10-4-5-11-9(8-10)6-7-14-12(11)15;1-13(2,3)11-8-6-10(7-9-11)12(15)14(4)5;1-13(2,3)11-5-4-9-7-12(14)8-10(9)6-11;1-12(2,3)9-7-10-11(13-8-9)14(4)5-6-15-10;1-12(2,3)10-6-5-9-8-13-14(4)11(9)7-10;1-12(2,3)10-6-8-11(9-7-10)16(14,15)13(4)5;1-12(2,3)10-6-8-11(9-7-10)13-15(4,5)14;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-5-10-6-8-11(9-7-10)12(2,3)4;1-11(2,3)9-4-5-10-12-6-7-13(10)8-9;1-11(2,3)9-6-7-10(12-8-9)13(4)5;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-10(2,3)7-4-5-9(12)8(11)6-7;1-10(2,3)8-4-6-9(11)7-5-8/h5-7,12H,8-11H2,1-4H3;5-8H,9-12H2,1-4H3;4-5,8H,6-7H2,1-3H3,(H,14,15);6-9H,1-5H3;4-6H,7-8H2,1-3H3;7-8H,5-6H2,1-4H3;5-8H,1-4H3;6-9H,1-5H3;6-9H,4H2,1-3,5H3,(H,13,14);4-8,13H,1-3H3;6-9H,5H2,1-4H3;4-8H,1-3H3;6-8H,1-5H3;5-8H,1-4H3;4-6,12H,1-3H3;4-7H,1-3H3.
What are the key properties of 5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine?
5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine has a molecular weight of 3235.75 g/mol, XLogP of 42.30, 11 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine is sourced from PubChem (CID 159228487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).