7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butylisoquinoline;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene

C188H260Cl2N24O4S5 — CID 159076998

IUPAC7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butylisoquinoline;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene
SMILESC=CCC(=O)Nc1ncc(C)c(C(C)(C)C)n1.CC(C)(C)C1=CC=CCC1=O.CC(C)(C)c1ccc(Cl)s1.CC(C)(C)c1cccc2cnccc12.CC(C)(C)c1cccc2cncnc12.CC(C)(C)c1cccc2ncccc12.CC(C)(C)c1cccc2ncoc12.CC(C)(C)c1cccnc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1ccncc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cncs1.CC(C)(C)c1nccs1.CC(C)(C)n1cc(Cl)ccc1=O.Cc1ccc(C(C)(C)C)s1.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1cnc(N)nc1C(C)(C)C.Cc1nc(N)ncc1C(C)(C)C
InChIInChI=1S/C13H19N3O.3C13H15N.C12H16N2.C12H14N2.C11H13NO.C10H14O.C9H12ClNO.2C9H15N3.2C9H13N.C9H14S.C8H11ClS.C8H12S.C7H12N2.2C7H11NS/c1-6-7-10(17)15-12-14-8-9(2)11(16-12)13(3,4)5;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;1-12(2,3)10-6-4-5-9-7-13-8-14-11(9)10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)11-6-7(10)4-5-8(11)12;1-6-7(9(2,3)4)5-11-8(10)12-6;1-6-5-11-8(10)12-7(6)9(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)6-4-5-7(9)10-6;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6/h6,8H,1,7H2,2-5H3,(H,14,15,16,17);3*4-9H,1-3H3;5-7H,1-4H3,(H,13,14);4-8H,1-3H3;4-7H,1-3H3;4-6H,7H2,1-3H3;4-6H,1-3H3;2*5H,1-4H3,(H2,10,11,12);2*4-7H,1-3H3;5-6H,1-4H3;4-5H,1-3H3;4-6H,1-3H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3
InChIKeyKAJKKHLJKWSCNO-UHFFFAOYSA-N
MW3151.55 g/mol
LogP51.93
Rot. Bonds3

About 7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butylisoquinoline;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene

7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butylisoquinoline;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene (PubChem CID 159076998) has the molecular formula C188H260Cl2N24O4S5 and a molecular weight of 3151.55 g/mol. Its IUPAC name is 7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butylisoquinoline;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene.

Molecular Properties

Compound Name7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butylisoquinoline;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene
PubChem CID159076998
Molecular FormulaC188H260Cl2N24O4S5
Molecular Weight3151.55 g/mol
Exact Mass3147.89
IUPAC Name7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butylisoquinoline;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene
SMILESC=CCC(=O)Nc1ncc(C)c(C(C)(C)C)n1.CC(C)(C)C1=CC=CCC1=O.CC(C)(C)c1ccc(Cl)s1.CC(C)(C)c1cccc2cnccc12.CC(C)(C)c1cccc2cncnc12.CC(C)(C)c1cccc2ncccc12.CC(C)(C)c1cccc2ncoc12.CC(C)(C)c1cccnc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1ccncc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cncs1.CC(C)(C)c1nccs1.CC(C)(C)n1cc(Cl)ccc1=O.Cc1ccc(C(C)(C)C)s1.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1cnc(N)nc1C(C)(C)C.Cc1nc(N)ncc1C(C)(C)C
InChIInChI=1S/C13H19N3O.3C13H15N.C12H16N2.C12H14N2.C11H13NO.C10H14O.C9H12ClNO.2C9H15N3.2C9H13N.C9H14S.C8H11ClS.C8H12S.C7H12N2.2C7H11NS/c1-6-7-10(17)15-12-14-8-9(2)11(16-12)13(3,4)5;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;1-12(2,3)10-6-4-5-9-7-13-8-14-11(9)10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)11-6-7(10)4-5-8(11)12;1-6-7(9(2,3)4)5-11-8(10)12-6;1-6-5-11-8(10)12-7(6)9(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)6-4-5-7(9)10-6;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6/h6,8H,1,7H2,2-5H3,(H,14,15,16,17);3*4-9H,1-3H3;5-7H,1-4H3,(H,13,14);4-8H,1-3H3;4-7H,1-3H3;4-6H,7H2,1-3H3;4-6H,1-3H3;2*5H,1-4H3,(H2,10,11,12);2*4-7H,1-3H3;5-6H,1-4H3;4-5H,1-3H3;4-6H,1-3H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3
InChIKeyKAJKKHLJKWSCNO-UHFFFAOYSA-N
XLogP51.93
TPSA396.95 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds3
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003151.55
LogP ≤ 551.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butylisoquinoline;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene with MolForge

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Related Compounds

bis(5-chloro-2-methyl-1,3-benzoxazole);2,5-dimethyl-1,3-benzoxazole;2,5-dimethyl-3H-indole;1-fluoro-4-methylbenzene;bis(6-fluoro-2-methyl-1,3-benzothiazole);bis(6-fluoro-2-methyl-1,3-benzoxazole);2-methylnaphthalene;2-methyl-5-phenyl-1,3-benzoxazole;bis(2-methyl-5-pyridin-4-yl-2,3-dihydro-1,3-thiazole);2-methylsulfanyl-3H-pyrrolo[2,3-b]pyridine;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyrimidine
CID 158417103
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;6-tert-butylimidazo[1,2-a]pyridine;2-tert-butyl-1,5-naphthyridine;3-tert-butyl-1,5-naphthyridine;3-tert-butyl-1,7-naphthyridine;4-tert-butyl-1H-pyrazole;5-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylpyridine;4-tert-butyl-3H-pyrrole;3-tert-butylquinoline;6-tert-butylquinoline;5-tert-butyl-4H-triazole;2-(2,2-dimethylpropyl)pyridine;1-propan-2-ylpyrrolidine;2-propan-2-yl-3H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoro-N-(2,2,4-trimethylpentan-3-yl)acetamide
CID 165077137
2-chloro-6-fluoro-3-propan-2-ylpyridine;N,N-dimethyl-3-propan-2-ylpyridin-2-amine;N,N-dimethyl-5-propan-2-ylpyridin-2-amine;2,6-dimethyl-3-propan-2-ylpyridine;1,6-dimethyl-5-propan-2-ylpyridin-2-one;2-ethyl-6-fluoro-3-propan-2-ylpyridine;2-ethyl-3-propan-2-ylpyridine;2-fluoro-6-methyl-3-propan-2-ylpyridine;methane;6-methoxy-2-methyl-3-propan-2-ylpyridine;2-methyl-7-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;4-propan-2-yl-2,3-dihydro-1H-indene;bis(5-propan-2-yl-2,3-dihydro-1H-indene);4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;3-propan-2-ylthieno[2,3-c]pyridine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 167570207
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;cinnoline;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazo[4,5-b]pyridine;1H-indazole;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydrobenzo[g]quinoline;1,2,3,4-tetrahydrocinnoline;1,2,3,4-tetrahydroquinazoline;bis(1,2,3,4-tetrahydroquinoline)
CID 157055905
benzene;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;bis(1H-imidazole);1H-indazole;1H-indole;isoquinoline;(2-methylpropane);naphthalene;1,3,4-oxadiazole;bis(1,3-oxazole);phthalazine;pyrazine;bis(pyridine);bis(pyrimidine);bis(1H-pyrrole);quinazoline;quinoline;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thiophene;bis(1H-1,2,4-triazole)
CID 157121845
bis(1-benzofuran);bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;icosakis(2-methylpropane);1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157160092
2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;7-tert-butyl-1,3-dihydroindol-2-one;4-tert-butyl-3,5-dihydro-2H-thieno[2,3-c]pyrrole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-1H-indole;4-tert-butylisoindole-1,3-dione;2-tert-butylpyrazine;2-tert-butylpyrimidine;2-tert-butyl-1H-pyrrole;2-tert-butyl-3H-pyrrole;5-tert-butylquinoxaline;2-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole;8-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-1,3,4-thiadiazole;5-tert-butyl-1,2,4-thiadiazole;4-tert-butyl-1,3-thiazole;1-(3,3-dimethylbutyl)piperazine;4,4-dimethyl-1-piperidin-1-ylpentan-1-one;3-(2,2-dimethylpropyl)pyridazine;2-(2,2-dimethylpropyl)thiophene;3-(2,2-dimethylpropyl)thiophene
CID 157165756
acridine;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;cinnoline;1H-indazole;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;7H-purine;quinazoline;quinoline;quinoxaline
CID 157233920
4-tert-butyl-1,2-benzoxazol-3-amine;7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butyl-1H-indazole;5-tert-butylisoquinoline;4-tert-butyl-5-methoxy-1H-indazole;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylpyrido[3,2-d]pyrimidine;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene
CID 157323746
3-chloro-2,6-dimethylpyridine;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;1,3-dimethylbicyclo[1.1.1]pentane;bis(3,6-dimethyl-1H-indole);1,6-dimethylindolizine;2,5-dimethyl-1,3-oxazole;bis(3,5-dimethyl-1,2-oxazole);4,5-dimethyl-1,2-oxazole;(5R)-1,5-dimethylpiperidin-2-one;1,4-dimethylpyrazole;4,5-dimethyl-1H-pyrazole;2,6-dimethylpyridine;3,6-dimethyl-1H-pyrrolo[2,3-b]pyridine;2,7-dimethylquinazoline;2,7-dimethylquinoline;3,7-dimethylquinoline;2,5-dimethyl-1,3-thiazole;4,5-dimethyl-1,2-thiazole;2,3-dimethylthiophene;2,5-dimethylthiophene;3,4-dimethylthiophene
CID 157369529
1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;5,6-dihydrofuro[2,3-d]pyrimidine;ethane;1H-indene;3H-indole;1-methylpyridin-2-one;bis(1H-pyrazolo[4,5-c]pyridine);bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;1H-pyridin-2-one;3H-pyrrolo[3,4-c]pyridine;5H-pyrrolo[3,4-d]pyrimidine;quinoline;1,2,4-thiadiazole;thieno[3,2-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine
CID 157391381
methane;bis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);bis(5-propan-2-yl-1,3-benzothiazole);bis(6-propan-2-yl-1,3-benzothiazole);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indene;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline
CID 157417262

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butylisoquinoline;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene?
The IUPAC name of 7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butylisoquinoline;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene (CID 159076998) is 7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butylisoquinoline;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene.
What is the SMILES notation for 7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butylisoquinoline;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene?
The canonical SMILES for 7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butylisoquinoline;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene is C=CCC(=O)Nc1ncc(C)c(C(C)(C)C)n1.CC(C)(C)C1=CC=CCC1=O.CC(C)(C)c1ccc(Cl)s1.CC(C)(C)c1cccc2cnccc12.CC(C)(C)c1cccc2cncnc12.CC(C)(C)c1cccc2ncccc12.CC(C)(C)c1cccc2ncoc12.CC(C)(C)c1cccnc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1ccncc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cncs1.CC(C)(C)c1nccs1.CC(C)(C)n1cc(Cl)ccc1=O.Cc1ccc(C(C)(C)C)s1.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1cnc(N)nc1C(C)(C)C.Cc1nc(N)ncc1C(C)(C)C.
What is the InChIKey of 7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butylisoquinoline;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene?
The InChIKey is KAJKKHLJKWSCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O.3C13H15N.C12H16N2.C12H14N2.C11H13NO.C10H14O.C9H12ClNO.2C9H15N3.2C9H13N.C9H14S.C8H11ClS.C8H12S.C7H12N2.2C7H11NS/c1-6-7-10(17)15-12-14-8-9(2)11(16-12)13(3,4)5;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;1-12(2,3)10-6-4-5-9-7-13-8-14-11(9)10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)11-6-7(10)4-5-8(11)12;1-6-7(9(2,3)4)5-11-8(10)12-6;1-6-5-11-8(10)12-7(6)9(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)6-4-5-7(9)10-6;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6/h6,8H,1,7H2,2-5H3,(H,14,15,16,17);3*4-9H,1-3H3;5-7H,1-4H3,(H,13,14);4-8H,1-3H3;4-7H,1-3H3;4-6H,7H2,1-3H3;4-6H,1-3H3;2*5H,1-4H3,(H2,10,11,12);2*4-7H,1-3H3;5-6H,1-4H3;4-5H,1-3H3;4-6H,1-3H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3.
What are the key properties of 7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butylisoquinoline;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene?
7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butylisoquinoline;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene has a molecular weight of 3151.55 g/mol, XLogP of 51.93, 3 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,3-benzoxazole;1-tert-butyl-5-chloropyridin-2-one;2-tert-butyl-5-chlorothiophene;2-tert-butylcyclohexa-2,4-dien-1-one;5-tert-butylisoquinoline;4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-methylpyrimidin-2-amine;5-tert-butyl-4-methylpyrimidin-2-amine;N-(4-tert-butyl-5-methylpyrimidin-2-yl)but-3-enamide;2-tert-butyl-5-methylthiophene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylquinazoline;4-tert-butylquinoline;5-tert-butylquinoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene is sourced from PubChem (CID 159076998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).