1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-3H-indol-2-one;7-tert-butyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;4-tert-butyl-4H-pyrazolo[3,4-d]pyrimidine;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole

C175H233F7N22O12S3 — CID 161280096

About 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-3H-indol-2-one;7-tert-butyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;4-tert-butyl-4H-pyrazolo[3,4-d]pyrimidine;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole

1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-3H-indol-2-one;7-tert-butyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;4-tert-butyl-4H-pyrazolo[3,4-d]pyrimidine;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole (PubChem CID 161280096) has the molecular formula C175H233F7N22O12S3 and a molecular weight of 3066.12 g/mol. Its IUPAC name is 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-3H-indol-2-one;7-tert-butyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;4-tert-butyl-4H-pyrazolo[3,4-d]pyrimidine;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole.

Molecular Properties

• Compound Name: 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-3H-indol-2-one;7-tert-butyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;4-tert-butyl-4H-pyrazolo[3,4-d]pyrimidine;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole
• PubChem CID: 161280096
• Molecular Formula: C175H233F7N22O12S3
• Molecular Weight: 3066.12 g/mol
• Exact Mass: 3063.73
• IUPAC Name: 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-3H-indol-2-one;7-tert-butyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;4-tert-butyl-4H-pyrazolo[3,4-d]pyrimidine;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole
• SMILES: CC(C)(C)C12CCCC1C2.CC(C)(C)C1CCCc2nc(-c3ccc(F)cc3)sc21.CC(C)(C)C1CCc2ccccc2C1O.CC(C)(C)C1N=CN=C2N=NC=C21.CC(C)(C)c1cc2c(cc1F)OC(F)(F)O2.CC(C)(C)c1ccn(C2CCOC2=O)n1.CC(C)(C)c1nc2c(s1)C(=O)NC2.CC(C)(C)c1nc2ccc(F)c(F)c2n1C1CCCC1.CC(C)(C)c1nccc(-c2cc3c(F)cccc3[nH]2)n1.CC1CC(=O)NN1c1ncccc1C(C)(C)C.CC1CC1c1cc(C(C)(C)C)on1.CCN1C(=O)C(C(C)(C)C)c2cc(C)ccc21.CS(=O)c1ccc2c(C(C)(C)C)ccnc2c1.Cc1noc(C(C)(C)C)c1C(N)=O
• InChI: InChI=1S/C17H20FNS.C16H20F2N2.C16H16FN3.C15H21NO.C14H17NOS.C14H20O.C13H19N3O.C11H11F3O2.C11H16N2O2.C11H17NO.C10H18.C9H12N4.C9H14N2O2.C9H12N2OS/c1-17(2,3)13-5-4-6-14-15(13)20-16(19-14)11-7-9-12(18)10-8-11;1-16(2,3)15-19-12-9-8-11(17)13(18)14(12)20(15)10-6-4-5-7-10;1-16(2,3)15-18-8-7-13(20-15)14-9-10-11(17)5-4-6-12(10)19-14;1-6-16-12-8-7-10(2)9-11(12)13(14(16)17)15(3,4)5;1-14(2,3)12-7-8-15-13-9-10(17(4)16)5-6-11(12)13;1-14(2,3)12-9-8-10-6-4-5-7-11(10)13(12)15;1-9-8-11(17)15-16(9)12-10(13(2,3)4)6-5-7-14-12;1-10(2,3)6-4-8-9(5-7(6)12)16-11(13,14)15-8;1-11(2,3)9-4-6-13(12-9)8-5-7-15-10(8)14;1-7-5-8(7)9-6-10(13-12-9)11(2,3)4;1-9(2,3)10-6-4-5-8(10)7-10;1-9(2,3)7-6-4-12-13-8(6)11-5-10-7;1-5-6(8(10)12)7(13-11-5)9(2,3)4;1-9(2,3)8-11-5-4-10-7(12)6(5)13-8/h7-10,13H,4-6H2,1-3H3;8-10H,4-7H2,1-3H3;4-9,19H,1-3H3;7-9,13H,6H2,1-5H3;5-9H,1-4H3;4-7,12-13,15H,8-9H2,1-3H3;5-7,9H,8H2,1-4H3,(H,15,17);4-5H,1-3H3;4,6,8H,5,7H2,1-3H3;6-8H,5H2,1-4H3;8H,4-7H2,1-3H3;4-5,7H,1-3H3;1-4H3,(H2,10,12);4H2,1-3H3,(H,10,12)
• InChIKey: VEYUHZBMNRDWCS-UHFFFAOYSA-N
• XLogP: 42.99
• TPSA: 437.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 9
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3066.12
LogP ≤ 5	42.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-3H-indol-2-one;7-tert-butyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;4-tert-butyl-4H-pyrazolo[3,4-d]pyrimidine;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole?

The IUPAC name of 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-3H-indol-2-one;7-tert-butyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;4-tert-butyl-4H-pyrazolo[3,4-d]pyrimidine;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole (CID 161280096) is 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-3H-indol-2-one;7-tert-butyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;4-tert-butyl-4H-pyrazolo[3,4-d]pyrimidine;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole.

What is the SMILES notation for 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-3H-indol-2-one;7-tert-butyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;4-tert-butyl-4H-pyrazolo[3,4-d]pyrimidine;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole?

The canonical SMILES for 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-3H-indol-2-one;7-tert-butyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;4-tert-butyl-4H-pyrazolo[3,4-d]pyrimidine;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole is CC(C)(C)C12CCCC1C2.CC(C)(C)C1CCCc2nc(-c3ccc(F)cc3)sc21.CC(C)(C)C1CCc2ccccc2C1O.CC(C)(C)C1N=CN=C2N=NC=C21.CC(C)(C)c1cc2c(cc1F)OC(F)(F)O2.CC(C)(C)c1ccn(C2CCOC2=O)n1.CC(C)(C)c1nc2c(s1)C(=O)NC2.CC(C)(C)c1nc2ccc(F)c(F)c2n1C1CCCC1.CC(C)(C)c1nccc(-c2cc3c(F)cccc3[nH]2)n1.CC1CC(=O)NN1c1ncccc1C(C)(C)C.CC1CC1c1cc(C(C)(C)C)on1.CCN1C(=O)C(C(C)(C)C)c2cc(C)ccc21.CS(=O)c1ccc2c(C(C)(C)C)ccnc2c1.Cc1noc(C(C)(C)C)c1C(N)=O.

What is the InChIKey of 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-3H-indol-2-one;7-tert-butyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;4-tert-butyl-4H-pyrazolo[3,4-d]pyrimidine;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole?

The InChIKey is VEYUHZBMNRDWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNS.C16H20F2N2.C16H16FN3.C15H21NO.C14H17NOS.C14H20O.C13H19N3O.C11H11F3O2.C11H16N2O2.C11H17NO.C10H18.C9H12N4.C9H14N2O2.C9H12N2OS/c1-17(2,3)13-5-4-6-14-15(13)20-16(19-14)11-7-9-12(18)10-8-11;1-16(2,3)15-19-12-9-8-11(17)13(18)14(12)20(15)10-6-4-5-7-10;1-16(2,3)15-18-8-7-13(20-15)14-9-10-11(17)5-4-6-12(10)19-14;1-6-16-12-8-7-10(2)9-11(12)13(14(16)17)15(3,4)5;1-14(2,3)12-7-8-15-13-9-10(17(4)16)5-6-11(12)13;1-14(2,3)12-9-8-10-6-4-5-7-11(10)13(12)15;1-9-8-11(17)15-16(9)12-10(13(2,3)4)6-5-7-14-12;1-10(2,3)6-4-8-9(5-7(6)12)16-11(13,14)15-8;1-11(2,3)9-4-6-13(12-9)8-5-7-15-10(8)14;1-7-5-8(7)9-6-10(13-12-9)11(2,3)4;1-9(2,3)10-6-4-5-8(10)7-10;1-9(2,3)7-6-4-12-13-8(6)11-5-10-7;1-5-6(8(10)12)7(13-11-5)9(2,3)4;1-9(2,3)8-11-5-4-10-7(12)6(5)13-8/h7-10,13H,4-6H2,1-3H3;8-10H,4-7H2,1-3H3;4-9,19H,1-3H3;7-9,13H,6H2,1-5H3;5-9H,1-4H3;4-7,12-13,15H,8-9H2,1-3H3;5-7,9H,8H2,1-4H3,(H,15,17);4-5H,1-3H3;4,6,8H,5,7H2,1-3H3;6-8H,5H2,1-4H3;8H,4-7H2,1-3H3;4-5,7H,1-3H3;1-4H3,(H2,10,12);4H2,1-3H3,(H,10,12).

What are the key properties of 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-3H-indol-2-one;7-tert-butyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;4-tert-butyl-4H-pyrazolo[3,4-d]pyrimidine;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole?

1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-3H-indol-2-one;7-tert-butyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;4-tert-butyl-4H-pyrazolo[3,4-d]pyrimidine;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole has a molecular weight of 3066.12 g/mol, XLogP of 42.99, 9 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-3H-indol-2-one;7-tert-butyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;4-tert-butyl-4H-pyrazolo[3,4-d]pyrimidine;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole is sourced from PubChem (CID 161280096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).