2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C175H265ClF4N36O7S4 — CID 161496856

IUPAC2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(=O)N1CCN(C(C)C)CC1.CC(=O)Nc1ncc(C(C)(C)C)cn1.CC(C)(C)C1=NC2CCCCC2S1.CC(C)(C)c1cccnc1.CC(C)(C)c1cnc(=O)[nH]c1.CC(C)(C)c1cnc2cccnn12.CC(C)N1CCN(S(C)(=O)=O)CC1.CC(C)N1CCn2c(nnc2C(F)(F)F)C1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(Cl)c1.CC(C)c1ccccn1.CC(C)c1ccsc1.CC(C)c1cnc(S(C)=O)nc1.CC(C)c1cnc2nccn2c1.CNc1ncc(C(C)(C)C)cn1.CNc1ncc2cc(C(C)C)ccc2n1.COCCNc1ncc(C(C)(C)C)cn1.Cc1cc(C(C)(C)C)cnn1.Cc1ccc(C(C)(C)C)cn1
InChIInChI=1S/C12H15N3.C11H19N3O.C11H19NS.C10H15N3O.C10H13N3.C10H15N.C9H11Cl.C9H13F3N4.C9H11F.C9H11N3.C9H15N3.C9H18N2O.C9H14N2.C9H13N.C8H18N2O2S.C8H12N2OS.C8H12N2O.C8H11N.C7H10S/c1-8(2)9-4-5-11-10(6-9)7-14-12(13-3)15-11;1-11(2,3)9-7-13-10(14-8-9)12-5-6-15-4;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-7(14)13-9-11-5-8(6-12-9)10(2,3)4;1-10(2,3)8-7-11-9-5-4-6-12-13(8)9;1-8-5-6-9(7-11-8)10(2,3)4;1-7(2)8-4-3-5-9(10)6-8;1-6(2)15-3-4-16-7(5-15)13-14-8(16)9(10,11)12;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-11-9-10-3-4-12(9)6-8;1-9(2,3)7-5-11-8(10-4)12-6-7;1-8(2)10-4-6-11(7-5-10)9(3)12;1-7-5-8(6-10-11-7)9(2,3)4;1-9(2,3)8-5-4-6-10-7-8;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-6(2)7-4-9-8(10-5-7)12(3)11;1-8(2,3)6-4-9-7(11)10-5-6;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-4-8-5-7/h4-8H,1-3H3,(H,13,14,15);7-8H,5-6H2,1-4H3,(H,12,13,14);8-9H,4-7H2,1-3H3;5-6H,1-4H3,(H,11,12,13,14);4-7H,1-3H3;5-7H,1-4H3;3-7H,1-2H3;6H,3-5H2,1-2H3;3-7H,1-2H3;3-7H,1-2H3;5-6H,1-4H3,(H,10,11,12);8H,4-7H2,1-3H3;5-6H,1-4H3;4-7H,1-3H3;8H,4-7H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3,(H,9,10,11);3-7H,1-2H3;3-6H,1-2H3
InChIKeyWGICTFLJRJVSAQ-UHFFFAOYSA-N
MW3225.00 g/mol
LogP38.64
Rot. Bonds19

About 2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 161496856) has the molecular formula C175H265ClF4N36O7S4 and a molecular weight of 3225.00 g/mol. Its IUPAC name is 2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID161496856
Molecular FormulaC175H265ClF4N36O7S4
Molecular Weight3225.00 g/mol
Exact Mass3222.00
IUPAC Name2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(=O)N1CCN(C(C)C)CC1.CC(=O)Nc1ncc(C(C)(C)C)cn1.CC(C)(C)C1=NC2CCCCC2S1.CC(C)(C)c1cccnc1.CC(C)(C)c1cnc(=O)[nH]c1.CC(C)(C)c1cnc2cccnn12.CC(C)N1CCN(S(C)(=O)=O)CC1.CC(C)N1CCn2c(nnc2C(F)(F)F)C1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(Cl)c1.CC(C)c1ccccn1.CC(C)c1ccsc1.CC(C)c1cnc(S(C)=O)nc1.CC(C)c1cnc2nccn2c1.CNc1ncc(C(C)(C)C)cn1.CNc1ncc2cc(C(C)C)ccc2n1.COCCNc1ncc(C(C)(C)C)cn1.Cc1cc(C(C)(C)C)cnn1.Cc1ccc(C(C)(C)C)cn1
InChIInChI=1S/C12H15N3.C11H19N3O.C11H19NS.C10H15N3O.C10H13N3.C10H15N.C9H11Cl.C9H13F3N4.C9H11F.C9H11N3.C9H15N3.C9H18N2O.C9H14N2.C9H13N.C8H18N2O2S.C8H12N2OS.C8H12N2O.C8H11N.C7H10S/c1-8(2)9-4-5-11-10(6-9)7-14-12(13-3)15-11;1-11(2,3)9-7-13-10(14-8-9)12-5-6-15-4;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-7(14)13-9-11-5-8(6-12-9)10(2,3)4;1-10(2,3)8-7-11-9-5-4-6-12-13(8)9;1-8-5-6-9(7-11-8)10(2,3)4;1-7(2)8-4-3-5-9(10)6-8;1-6(2)15-3-4-16-7(5-15)13-14-8(16)9(10,11)12;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-11-9-10-3-4-12(9)6-8;1-9(2,3)7-5-11-8(10-4)12-6-7;1-8(2)10-4-6-11(7-5-10)9(3)12;1-7-5-8(6-10-11-7)9(2,3)4;1-9(2,3)8-5-4-6-10-7-8;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-6(2)7-4-9-8(10-5-7)12(3)11;1-8(2,3)6-4-9-7(11)10-5-6;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-4-8-5-7/h4-8H,1-3H3,(H,13,14,15);7-8H,5-6H2,1-4H3,(H,12,13,14);8-9H,4-7H2,1-3H3;5-6H,1-4H3,(H,11,12,13,14);4-7H,1-3H3;5-7H,1-4H3;3-7H,1-2H3;6H,3-5H2,1-2H3;3-7H,1-2H3;3-7H,1-2H3;5-6H,1-4H3,(H,10,11,12);8H,4-7H2,1-3H3;5-6H,1-4H3;4-7H,1-3H3;8H,4-7H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3,(H,9,10,11);3-7H,1-2H3;3-6H,1-2H3
InChIKeyWGICTFLJRJVSAQ-UHFFFAOYSA-N
XLogP38.64
TPSA501.45 Ų
H-Bond Donors5
H-Bond Acceptors41
Rotatable Bonds19
Heavy Atoms227
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003225.00
LogP ≤ 538.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-4-methylpyrimidin-2-amine;4-chloro-2-methyl-3-(trifluoromethyl)pyridine;2-(4,4-difluoropiperidin-1-yl)-4,5-dimethylpyrimidine;2,4-dimethyl-1H-indole;3,4-dimethylpyridazine;4,5-dimethylpyrimidin-2-amine;bis(4,5-dimethylpyrimidine);4,5-dimethylpyrimidine-2-carboxamide;4-(4,5-dimethylpyrimidin-2-yl)morpholine;4,6-dimethylquinazoline;4-(4,6-dimethylquinazolin-2-yl)morpholine;6-fluoro-2,4-dimethylquinazoline;6-fluoro-2,5-dimethylquinazoline;5-fluoro-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;6-fluoro-5-methylquinoline;5-methylimidazo[1,2-c]pyrimidine;4-methyl-1H-indole;4-(1-methylisoquinolin-3-yl)morpholine;1-methylpyrrolo[1,2-c]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methylquinazoline;4-(4-methylquinazolin-2-yl)morpholine;bis(4-methyl-5,6,7,8-tetrahydroquinazoline);4-methyl-1,3-thiazole;4-(4-methyl-1,3-thiazol-2-yl)morpholine;4-methyl-2-(trifluoromethyl)-1H-indole
CID 157957855
CID 161150768
CID 161150768
2,5-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide;N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide;N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 161608779
5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide
CID 157262352
5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide
CID 158174849

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 161496856) is 2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is CC(=O)N1CCN(C(C)C)CC1.CC(=O)Nc1ncc(C(C)(C)C)cn1.CC(C)(C)C1=NC2CCCCC2S1.CC(C)(C)c1cccnc1.CC(C)(C)c1cnc(=O)[nH]c1.CC(C)(C)c1cnc2cccnn12.CC(C)N1CCN(S(C)(=O)=O)CC1.CC(C)N1CCn2c(nnc2C(F)(F)F)C1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(Cl)c1.CC(C)c1ccccn1.CC(C)c1ccsc1.CC(C)c1cnc(S(C)=O)nc1.CC(C)c1cnc2nccn2c1.CNc1ncc(C(C)(C)C)cn1.CNc1ncc2cc(C(C)C)ccc2n1.COCCNc1ncc(C(C)(C)C)cn1.Cc1cc(C(C)(C)C)cnn1.Cc1ccc(C(C)(C)C)cn1.
What is the InChIKey of 2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is WGICTFLJRJVSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3.C11H19N3O.C11H19NS.C10H15N3O.C10H13N3.C10H15N.C9H11Cl.C9H13F3N4.C9H11F.C9H11N3.C9H15N3.C9H18N2O.C9H14N2.C9H13N.C8H18N2O2S.C8H12N2OS.C8H12N2O.C8H11N.C7H10S/c1-8(2)9-4-5-11-10(6-9)7-14-12(13-3)15-11;1-11(2,3)9-7-13-10(14-8-9)12-5-6-15-4;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-7(14)13-9-11-5-8(6-12-9)10(2,3)4;1-10(2,3)8-7-11-9-5-4-6-12-13(8)9;1-8-5-6-9(7-11-8)10(2,3)4;1-7(2)8-4-3-5-9(10)6-8;1-6(2)15-3-4-16-7(5-15)13-14-8(16)9(10,11)12;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-11-9-10-3-4-12(9)6-8;1-9(2,3)7-5-11-8(10-4)12-6-7;1-8(2)10-4-6-11(7-5-10)9(3)12;1-7-5-8(6-10-11-7)9(2,3)4;1-9(2,3)8-5-4-6-10-7-8;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-6(2)7-4-9-8(10-5-7)12(3)11;1-8(2,3)6-4-9-7(11)10-5-6;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-4-8-5-7/h4-8H,1-3H3,(H,13,14,15);7-8H,5-6H2,1-4H3,(H,12,13,14);8-9H,4-7H2,1-3H3;5-6H,1-4H3,(H,11,12,13,14);4-7H,1-3H3;5-7H,1-4H3;3-7H,1-2H3;6H,3-5H2,1-2H3;3-7H,1-2H3;3-7H,1-2H3;5-6H,1-4H3,(H,10,11,12);8H,4-7H2,1-3H3;5-6H,1-4H3;4-7H,1-3H3;8H,4-7H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3,(H,9,10,11);3-7H,1-2H3;3-6H,1-2H3.
What are the key properties of 2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 3225.00 g/mol, XLogP of 38.64, 19 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 161496856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).