(3aR,7aS)-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;4-bromo-2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole;5-bromo-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;4,6-difluoro-2-propan-2-yl-1H-benzimidazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;6-methyl-2-propan-2-yl-1H-benzimidazole;1-methyl-5-propan-2-yltetrazole;bis(5-methyl-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole);methyl 2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;4-phenyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1H-benzimidazole

C216H274Br2ClF30N37O7S14 — CID 158608028

IUPAC(3aR,7aS)-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;4-bromo-2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole;5-bromo-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;4,6-difluoro-2-propan-2-yl-1H-benzimidazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;6-methyl-2-propan-2-yl-1H-benzimidazole;1-methyl-5-propan-2-yltetrazole;bis(5-methyl-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole);methyl 2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;4-phenyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1H-benzimidazole
SMILESCC(C)(C)c1nc2ccncc2[nH]1.CC(C)C1=N[C@@H]2CCCC[C@@H]2O1.CC(C)c1nc(-c2ccccc2)cs1.CC(C)c1nc(Br)c(C(F)(F)F)s1.CC(C)c1nc(C(C)(C)C)cs1.CC(C)c1nc(C(F)(F)F)c(Br)s1.CC(C)c1nc(C(F)(F)F)cs1.CC(C)c1nc(CC(F)(F)F)cs1.CC(C)c1nc2c(F)c(F)c(F)c(F)c2[nH]1.CC(C)c1nc2c(F)cc(F)cc2[nH]1.CC(C)c1nc2c(s1)CCC2.CC(C)c1nc2c(s1)CCCC2.CC(C)c1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1.CC(C)c1nc2cc3c(cc2[nH]1)OCCO3.CC(C)c1nc2cc3c(cc2[nH]1)OCO3.CC(C)c1nc2ncccc2[nH]1.CC(C)c1nccs1.CC(C)c1nnnn1C.CCc1csc(C(C)C)n1.COC(=O)c1sc(C(C)C)nc1C(F)(F)F.Cc1ccc2nc(C(C)C)[nH]c2c1.Cc1nc(C(C)C)sc1C.Cc1sc(C(C)C)nc1C(F)(F)F.Cc1sc(C(C)C)nc1C(F)(F)F
InChIInChI=1S/C12H14N2O2.C12H13NS.C11H10ClF3N2.C11H12N2O2.C11H14N2.C10H8F4N2.C10H10F2N2.C10H13N3.C10H17NO.C10H15NS.C10H17NS.C9H10F3NO2S.C9H11N3.C9H13NS.3C8H10F3NS.2C8H13NS.2C7H7BrF3NS.C7H8F3NS.C6H9NS.C5H10N4/c1-7(2)12-13-8-5-10-11(6-9(8)14-12)16-4-3-15-10;1-9(2)12-13-11(8-14-12)10-6-4-3-5-7-10;1-5(2)10-16-8-3-6(11(13,14)15)7(12)4-9(8)17-10;1-6(2)11-12-7-3-9-10(15-5-14-9)4-8(7)13-11;1-7(2)11-12-9-5-4-8(3)6-10(9)13-11;1-3(2)10-15-8-6(13)4(11)5(12)7(14)9(8)16-10;1-5(2)10-13-8-4-6(11)3-7(12)9(8)14-10;1-10(2,3)9-12-7-4-5-11-6-8(7)13-9;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)9-11-8(6-12-9)10(3,4)5;1-4(2)7-13-6(9(10,11)12)5(16-7)8(14)15-3;1-6(2)8-11-7-4-3-5-10-9(7)12-8;1-6(2)9-10-7-4-3-5-8(7)11-9;1-5(2)7-12-6(4-13-7)3-8(9,10)11;2*1-4(2)7-12-6(5(3)13-7)8(9,10)11;1-5(2)8-9-6(3)7(4)10-8;1-4-7-5-10-8(9-7)6(2)3;1-3(2)6-12-5(8)4(13-6)7(9,10)11;1-3(2)6-12-4(5(8)13-6)7(9,10)11;1-4(2)6-11-5(3-12-6)7(8,9)10;1-5(2)6-7-3-4-8-6;1-4(2)5-6-7-8-9(5)3/h5-7H,3-4H2,1-2H3,(H,13,14);3-9H,1-2H3;3-5H,1-2H3,(H,16,17);3-4,6H,5H2,1-2H3,(H,12,13);4-7H,1-3H3,(H,12,13);3H,1-2H3,(H,15,16);3-5H,1-2H3,(H,13,14);4-6H,1-3H3,(H,12,13);7-9H,3-6H2,1-2H3;7H,3-6H2,1-2H3;6-7H,1-5H3;4H,1-3H3;3-6H,1-2H3,(H,10,11,12);6H,3-5H2,1-2H3;4-5H,3H2,1-2H3;2*4H,1-3H3;5H,1-4H3;5-6H,4H2,1-3H3;2*3H,1-2H3;3-4H,1-2H3;3-5H,1-2H3;4H,1-3H3/t;;;;;;;;8-,9+;;;;;;;;;;;;;;;/m........1.............../s1
InChIKeyHWMBOFJQBQIDBP-PTLYLYOXSA-N
MW4714.96 g/mol
LogP71.87
Rot. Bonds27

About (3aR,7aS)-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;4-bromo-2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole;5-bromo-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;4,6-difluoro-2-propan-2-yl-1H-benzimidazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;6-methyl-2-propan-2-yl-1H-benzimidazole;1-methyl-5-propan-2-yltetrazole;bis(5-methyl-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole);methyl 2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;4-phenyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1H-benzimidazole

(3aR,7aS)-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;4-bromo-2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole;5-bromo-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;4,6-difluoro-2-propan-2-yl-1H-benzimidazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;6-methyl-2-propan-2-yl-1H-benzimidazole;1-methyl-5-propan-2-yltetrazole;bis(5-methyl-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole);methyl 2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;4-phenyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1H-benzimidazole (PubChem CID 158608028) has the molecular formula C216H274Br2ClF30N37O7S14 and a molecular weight of 4714.96 g/mol. Its IUPAC name is (3aR,7aS)-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;4-bromo-2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole;5-bromo-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;4,6-difluoro-2-propan-2-yl-1H-benzimidazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;6-methyl-2-propan-2-yl-1H-benzimidazole;1-methyl-5-propan-2-yltetrazole;bis(5-methyl-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole);methyl 2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;4-phenyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name(3aR,7aS)-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;4-bromo-2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole;5-bromo-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;4,6-difluoro-2-propan-2-yl-1H-benzimidazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;6-methyl-2-propan-2-yl-1H-benzimidazole;1-methyl-5-propan-2-yltetrazole;bis(5-methyl-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole);methyl 2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;4-phenyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1H-benzimidazole
PubChem CID158608028
Molecular FormulaC216H274Br2ClF30N37O7S14
Molecular Weight4714.96 g/mol
Exact Mass4708.59
IUPAC Name(3aR,7aS)-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;4-bromo-2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole;5-bromo-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;4,6-difluoro-2-propan-2-yl-1H-benzimidazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;6-methyl-2-propan-2-yl-1H-benzimidazole;1-methyl-5-propan-2-yltetrazole;bis(5-methyl-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole);methyl 2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;4-phenyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1H-benzimidazole
SMILESCC(C)(C)c1nc2ccncc2[nH]1.CC(C)C1=N[C@@H]2CCCC[C@@H]2O1.CC(C)c1nc(-c2ccccc2)cs1.CC(C)c1nc(Br)c(C(F)(F)F)s1.CC(C)c1nc(C(C)(C)C)cs1.CC(C)c1nc(C(F)(F)F)c(Br)s1.CC(C)c1nc(C(F)(F)F)cs1.CC(C)c1nc(CC(F)(F)F)cs1.CC(C)c1nc2c(F)c(F)c(F)c(F)c2[nH]1.CC(C)c1nc2c(F)cc(F)cc2[nH]1.CC(C)c1nc2c(s1)CCC2.CC(C)c1nc2c(s1)CCCC2.CC(C)c1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1.CC(C)c1nc2cc3c(cc2[nH]1)OCCO3.CC(C)c1nc2cc3c(cc2[nH]1)OCO3.CC(C)c1nc2ncccc2[nH]1.CC(C)c1nccs1.CC(C)c1nnnn1C.CCc1csc(C(C)C)n1.COC(=O)c1sc(C(C)C)nc1C(F)(F)F.Cc1ccc2nc(C(C)C)[nH]c2c1.Cc1nc(C(C)C)sc1C.Cc1sc(C(C)C)nc1C(F)(F)F.Cc1sc(C(C)C)nc1C(F)(F)F
InChIInChI=1S/C12H14N2O2.C12H13NS.C11H10ClF3N2.C11H12N2O2.C11H14N2.C10H8F4N2.C10H10F2N2.C10H13N3.C10H17NO.C10H15NS.C10H17NS.C9H10F3NO2S.C9H11N3.C9H13NS.3C8H10F3NS.2C8H13NS.2C7H7BrF3NS.C7H8F3NS.C6H9NS.C5H10N4/c1-7(2)12-13-8-5-10-11(6-9(8)14-12)16-4-3-15-10;1-9(2)12-13-11(8-14-12)10-6-4-3-5-7-10;1-5(2)10-16-8-3-6(11(13,14)15)7(12)4-9(8)17-10;1-6(2)11-12-7-3-9-10(15-5-14-9)4-8(7)13-11;1-7(2)11-12-9-5-4-8(3)6-10(9)13-11;1-3(2)10-15-8-6(13)4(11)5(12)7(14)9(8)16-10;1-5(2)10-13-8-4-6(11)3-7(12)9(8)14-10;1-10(2,3)9-12-7-4-5-11-6-8(7)13-9;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)9-11-8(6-12-9)10(3,4)5;1-4(2)7-13-6(9(10,11)12)5(16-7)8(14)15-3;1-6(2)8-11-7-4-3-5-10-9(7)12-8;1-6(2)9-10-7-4-3-5-8(7)11-9;1-5(2)7-12-6(4-13-7)3-8(9,10)11;2*1-4(2)7-12-6(5(3)13-7)8(9,10)11;1-5(2)8-9-6(3)7(4)10-8;1-4-7-5-10-8(9-7)6(2)3;1-3(2)6-12-5(8)4(13-6)7(9,10)11;1-3(2)6-12-4(5(8)13-6)7(9,10)11;1-4(2)6-11-5(3-12-6)7(8,9)10;1-5(2)6-7-3-4-8-6;1-4(2)5-6-7-8-9(5)3/h5-7H,3-4H2,1-2H3,(H,13,14);3-9H,1-2H3;3-5H,1-2H3,(H,16,17);3-4,6H,5H2,1-2H3,(H,12,13);4-7H,1-3H3,(H,12,13);3H,1-2H3,(H,15,16);3-5H,1-2H3,(H,13,14);4-6H,1-3H3,(H,12,13);7-9H,3-6H2,1-2H3;7H,3-6H2,1-2H3;6-7H,1-5H3;4H,1-3H3;3-6H,1-2H3,(H,10,11,12);6H,3-5H2,1-2H3;4-5H,3H2,1-2H3;2*4H,1-3H3;5H,1-4H3;5-6H,4H2,1-3H3;2*3H,1-2H3;3-4H,1-2H3;3-5H,1-2H3;4H,1-3H3/t;;;;;;;;8-,9+;;;;;;;;;;;;;;;/m........1.............../s1
InChIKeyHWMBOFJQBQIDBP-PTLYLYOXSA-N
XLogP71.87
TPSA564.09 Ų
H-Bond Donors8
H-Bond Acceptors50
Rotatable Bonds27
Heavy Atoms307
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004714.96
LogP ≤ 571.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1050

Analyze (3aR,7aS)-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;4-bromo-2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole;5-bromo-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;4,6-difluoro-2-propan-2-yl-1H-benzimidazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;6-methyl-2-propan-2-yl-1H-benzimidazole;1-methyl-5-propan-2-yltetrazole;bis(5-methyl-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole);methyl 2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;4-phenyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;4-bromo-2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole;5-bromo-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;4,6-difluoro-2-propan-2-yl-1H-benzimidazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;6-methyl-2-propan-2-yl-1H-benzimidazole;1-methyl-5-propan-2-yltetrazole;bis(5-methyl-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole);methyl 2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;4-phenyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1H-benzimidazole?
The IUPAC name of (3aR,7aS)-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;4-bromo-2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole;5-bromo-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;4,6-difluoro-2-propan-2-yl-1H-benzimidazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;6-methyl-2-propan-2-yl-1H-benzimidazole;1-methyl-5-propan-2-yltetrazole;bis(5-methyl-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole);methyl 2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;4-phenyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1H-benzimidazole (CID 158608028) is (3aR,7aS)-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;4-bromo-2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole;5-bromo-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;4,6-difluoro-2-propan-2-yl-1H-benzimidazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;6-methyl-2-propan-2-yl-1H-benzimidazole;1-methyl-5-propan-2-yltetrazole;bis(5-methyl-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole);methyl 2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;4-phenyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1H-benzimidazole.
What is the SMILES notation for (3aR,7aS)-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;4-bromo-2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole;5-bromo-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;4,6-difluoro-2-propan-2-yl-1H-benzimidazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;6-methyl-2-propan-2-yl-1H-benzimidazole;1-methyl-5-propan-2-yltetrazole;bis(5-methyl-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole);methyl 2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;4-phenyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1H-benzimidazole?
The canonical SMILES for (3aR,7aS)-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;4-bromo-2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole;5-bromo-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;4,6-difluoro-2-propan-2-yl-1H-benzimidazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;6-methyl-2-propan-2-yl-1H-benzimidazole;1-methyl-5-propan-2-yltetrazole;bis(5-methyl-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole);methyl 2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;4-phenyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1H-benzimidazole is CC(C)(C)c1nc2ccncc2[nH]1.CC(C)C1=N[C@@H]2CCCC[C@@H]2O1.CC(C)c1nc(-c2ccccc2)cs1.CC(C)c1nc(Br)c(C(F)(F)F)s1.CC(C)c1nc(C(C)(C)C)cs1.CC(C)c1nc(C(F)(F)F)c(Br)s1.CC(C)c1nc(C(F)(F)F)cs1.CC(C)c1nc(CC(F)(F)F)cs1.CC(C)c1nc2c(F)c(F)c(F)c(F)c2[nH]1.CC(C)c1nc2c(F)cc(F)cc2[nH]1.CC(C)c1nc2c(s1)CCC2.CC(C)c1nc2c(s1)CCCC2.CC(C)c1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1.CC(C)c1nc2cc3c(cc2[nH]1)OCCO3.CC(C)c1nc2cc3c(cc2[nH]1)OCO3.CC(C)c1nc2ncccc2[nH]1.CC(C)c1nccs1.CC(C)c1nnnn1C.CCc1csc(C(C)C)n1.COC(=O)c1sc(C(C)C)nc1C(F)(F)F.Cc1ccc2nc(C(C)C)[nH]c2c1.Cc1nc(C(C)C)sc1C.Cc1sc(C(C)C)nc1C(F)(F)F.Cc1sc(C(C)C)nc1C(F)(F)F.
What is the InChIKey of (3aR,7aS)-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;4-bromo-2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole;5-bromo-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;4,6-difluoro-2-propan-2-yl-1H-benzimidazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;6-methyl-2-propan-2-yl-1H-benzimidazole;1-methyl-5-propan-2-yltetrazole;bis(5-methyl-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole);methyl 2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;4-phenyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1H-benzimidazole?
The InChIKey is HWMBOFJQBQIDBP-PTLYLYOXSA-N. The full InChI is InChI=1S/C12H14N2O2.C12H13NS.C11H10ClF3N2.C11H12N2O2.C11H14N2.C10H8F4N2.C10H10F2N2.C10H13N3.C10H17NO.C10H15NS.C10H17NS.C9H10F3NO2S.C9H11N3.C9H13NS.3C8H10F3NS.2C8H13NS.2C7H7BrF3NS.C7H8F3NS.C6H9NS.C5H10N4/c1-7(2)12-13-8-5-10-11(6-9(8)14-12)16-4-3-15-10;1-9(2)12-13-11(8-14-12)10-6-4-3-5-7-10;1-5(2)10-16-8-3-6(11(13,14)15)7(12)4-9(8)17-10;1-6(2)11-12-7-3-9-10(15-5-14-9)4-8(7)13-11;1-7(2)11-12-9-5-4-8(3)6-10(9)13-11;1-3(2)10-15-8-6(13)4(11)5(12)7(14)9(8)16-10;1-5(2)10-13-8-4-6(11)3-7(12)9(8)14-10;1-10(2,3)9-12-7-4-5-11-6-8(7)13-9;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)9-11-8(6-12-9)10(3,4)5;1-4(2)7-13-6(9(10,11)12)5(16-7)8(14)15-3;1-6(2)8-11-7-4-3-5-10-9(7)12-8;1-6(2)9-10-7-4-3-5-8(7)11-9;1-5(2)7-12-6(4-13-7)3-8(9,10)11;2*1-4(2)7-12-6(5(3)13-7)8(9,10)11;1-5(2)8-9-6(3)7(4)10-8;1-4-7-5-10-8(9-7)6(2)3;1-3(2)6-12-5(8)4(13-6)7(9,10)11;1-3(2)6-12-4(5(8)13-6)7(9,10)11;1-4(2)6-11-5(3-12-6)7(8,9)10;1-5(2)6-7-3-4-8-6;1-4(2)5-6-7-8-9(5)3/h5-7H,3-4H2,1-2H3,(H,13,14);3-9H,1-2H3;3-5H,1-2H3,(H,16,17);3-4,6H,5H2,1-2H3,(H,12,13);4-7H,1-3H3,(H,12,13);3H,1-2H3,(H,15,16);3-5H,1-2H3,(H,13,14);4-6H,1-3H3,(H,12,13);7-9H,3-6H2,1-2H3;7H,3-6H2,1-2H3;6-7H,1-5H3;4H,1-3H3;3-6H,1-2H3,(H,10,11,12);6H,3-5H2,1-2H3;4-5H,3H2,1-2H3;2*4H,1-3H3;5H,1-4H3;5-6H,4H2,1-3H3;2*3H,1-2H3;3-4H,1-2H3;3-5H,1-2H3;4H,1-3H3/t;;;;;;;;8-,9+;;;;;;;;;;;;;;;/m........1.............../s1.
What are the key properties of (3aR,7aS)-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;4-bromo-2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole;5-bromo-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;4,6-difluoro-2-propan-2-yl-1H-benzimidazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;6-methyl-2-propan-2-yl-1H-benzimidazole;1-methyl-5-propan-2-yltetrazole;bis(5-methyl-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole);methyl 2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;4-phenyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1H-benzimidazole?
(3aR,7aS)-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;4-bromo-2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole;5-bromo-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;4,6-difluoro-2-propan-2-yl-1H-benzimidazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;6-methyl-2-propan-2-yl-1H-benzimidazole;1-methyl-5-propan-2-yltetrazole;bis(5-methyl-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole);methyl 2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;4-phenyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1H-benzimidazole has a molecular weight of 4714.96 g/mol, XLogP of 71.87, 27 rotatable bonds, 8 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;4-bromo-2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole;5-bromo-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;4,6-difluoro-2-propan-2-yl-1H-benzimidazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;6-methyl-2-propan-2-yl-1H-benzimidazole;1-methyl-5-propan-2-yltetrazole;bis(5-methyl-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole);methyl 2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;4-phenyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1H-benzimidazole is sourced from PubChem (CID 158608028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).