2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-ylpyrimidine;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylcyclopenta-1,3-diene;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene

C197H257Br2FN24O8S6 — CID 159197504

IUPAC2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-ylpyrimidine;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylcyclopenta-1,3-diene;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
SMILESC.C=CCC(C)C.C=Cc1cnc(C(C)C)nc1.CC(=O)C(C)C.CC(=O)c1ccc(C(C)C)cc1.CC(C)C#Cc1ccccc1.CC(C)C#Cc1ncccn1.CC(C)C1=CCC=C1.CC(C)c1ccc(-c2ncccn2)cn1.CC(C)c1ccccn1.CC(C)c1cccs1.CC(C)c1nc(-c2ccccc2)ns1.CC(C)c1nc2ccccc2s1.CC(C)c1ncc(-c2ncccn2)s1.CC(C)c1ncc(Br)cn1.CC(C)c1ncc(Br)s1.CC(C)c1ncc(F)cn1.CC(C)c1ncccn1.CC(C)c1nccs1.CC(C)c1nnc(Cc2ccccc2)o1.CCC(=O)c1ccc(C(C)C)cc1.COC(=O)c1ccc(C(C)C)cc1.COC(=O)c1cccc(C(C)C)c1
InChIInChI=1S/C12H13N3.C12H14N2O.C12H16O.C11H12N2S.2C11H14O2.C11H14O.C11H12.C10H11N3S.C10H11NS.C9H10N2.C9H12N2.C8H11N.C8H12.C7H9BrN2.C7H9FN2.C7H10N2.C7H10S.C6H8BrNS.C6H9NS.C6H12.C5H10O.CH4/c1-9(2)11-5-4-10(8-15-11)12-13-6-3-7-14-12;1-9(2)12-14-13-11(15-12)8-10-6-4-3-5-7-10;1-4-12(13)11-7-5-10(6-8-11)9(2)3;1-8(2)11-12-10(13-14-11)9-6-4-3-5-7-9;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)10-4-6-11(7-5-10)9(3)12;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)10-13-6-8(14-10)9-11-4-3-5-12-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)4-5-9-10-6-3-7-11-9;1-4-8-5-10-9(7(2)3)11-6-8;1-7(2)8-5-3-4-6-9-8;1-7(2)8-5-3-4-6-8;2*1-5(2)7-9-3-6(8)4-10-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-7;1-4(2)6-8-3-5(7)9-6;1-5(2)6-7-3-4-8-6;1-4-5-6(2)3;1-4(2)5(3)6;/h3-9H,1-2H3;3-7,9H,8H2,1-2H3;5-9H,4H2,1-3H3;3-8H,1-2H3;2*4-8H,1-3H3;4-8H,1-3H3;3-7,10H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;3,6-8H,1-2H3;4-7H,1H2,2-3H3;3-7H,1-2H3;3,5-7H,4H2,1-2H3;2*3-5H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3-4H,1-2H3;3-5H,1-2H3;4,6H,1,5H2,2-3H3;4H,1-3H3;1H4
InChIKeyKOVVYIQVCOWOTN-UHFFFAOYSA-N
MW3460.59 g/mol
LogP55.64
Rot. Bonds32

About 2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-ylpyrimidine;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylcyclopenta-1,3-diene;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene

2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-ylpyrimidine;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylcyclopenta-1,3-diene;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene (PubChem CID 159197504) has the molecular formula C197H257Br2FN24O8S6 and a molecular weight of 3460.59 g/mol. Its IUPAC name is 2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-ylpyrimidine;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylcyclopenta-1,3-diene;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene.

Molecular Properties

Compound Name2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-ylpyrimidine;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylcyclopenta-1,3-diene;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
PubChem CID159197504
Molecular FormulaC197H257Br2FN24O8S6
Molecular Weight3460.59 g/mol
Exact Mass3455.71
IUPAC Name2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-ylpyrimidine;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylcyclopenta-1,3-diene;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
SMILESC.C=CCC(C)C.C=Cc1cnc(C(C)C)nc1.CC(=O)C(C)C.CC(=O)c1ccc(C(C)C)cc1.CC(C)C#Cc1ccccc1.CC(C)C#Cc1ncccn1.CC(C)C1=CCC=C1.CC(C)c1ccc(-c2ncccn2)cn1.CC(C)c1ccccn1.CC(C)c1cccs1.CC(C)c1nc(-c2ccccc2)ns1.CC(C)c1nc2ccccc2s1.CC(C)c1ncc(-c2ncccn2)s1.CC(C)c1ncc(Br)cn1.CC(C)c1ncc(Br)s1.CC(C)c1ncc(F)cn1.CC(C)c1ncccn1.CC(C)c1nccs1.CC(C)c1nnc(Cc2ccccc2)o1.CCC(=O)c1ccc(C(C)C)cc1.COC(=O)c1ccc(C(C)C)cc1.COC(=O)c1cccc(C(C)C)c1
InChIInChI=1S/C12H13N3.C12H14N2O.C12H16O.C11H12N2S.2C11H14O2.C11H14O.C11H12.C10H11N3S.C10H11NS.C9H10N2.C9H12N2.C8H11N.C8H12.C7H9BrN2.C7H9FN2.C7H10N2.C7H10S.C6H8BrNS.C6H9NS.C6H12.C5H10O.CH4/c1-9(2)11-5-4-10(8-15-11)12-13-6-3-7-14-12;1-9(2)12-14-13-11(15-12)8-10-6-4-3-5-7-10;1-4-12(13)11-7-5-10(6-8-11)9(2)3;1-8(2)11-12-10(13-14-11)9-6-4-3-5-7-9;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)10-4-6-11(7-5-10)9(3)12;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)10-13-6-8(14-10)9-11-4-3-5-12-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)4-5-9-10-6-3-7-11-9;1-4-8-5-10-9(7(2)3)11-6-8;1-7(2)8-5-3-4-6-9-8;1-7(2)8-5-3-4-6-8;2*1-5(2)7-9-3-6(8)4-10-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-7;1-4(2)6-8-3-5(7)9-6;1-5(2)6-7-3-4-8-6;1-4-5-6(2)3;1-4(2)5(3)6;/h3-9H,1-2H3;3-7,9H,8H2,1-2H3;5-9H,4H2,1-3H3;3-8H,1-2H3;2*4-8H,1-3H3;4-8H,1-3H3;3-7,10H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;3,6-8H,1-2H3;4-7H,1H2,2-3H3;3-7H,1-2H3;3,5-7H,4H2,1-2H3;2*3-5H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3-4H,1-2H3;3-5H,1-2H3;4,6H,1,5H2,2-3H3;4H,1-3H3;1H4
InChIKeyKOVVYIQVCOWOTN-UHFFFAOYSA-N
XLogP55.64
TPSA426.31 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds32
Heavy Atoms238
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003460.59
LogP ≤ 555.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-ylpyrimidine;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylcyclopenta-1,3-diene;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene with MolForge

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Launch Full Analysis

Related Compounds

5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 158699805
2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 160002075
2-Benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-ethenyl-2-propan-2-ylpyrimidine;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;bis(5-methyl-2-propan-2-ylpyrimidine);3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;3-propan-2-ylthiophene
CID 159468968
2-Benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;methane;3-methylbut-1-ynylbenzene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;bis(5-methyl-2-propan-2-ylpyrimidine);3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
CID 159760375
2-(2,5-Difluoro-4-propan-2-ylphenyl)-5-propyl-1,3,4-oxadiazole;bis(2-(2,5-difluoro-4-propan-2-ylphenyl)pyrimidine);2-(2-fluoro-4-propan-2-ylphenyl)-5-propyl-1,3,4-oxadiazole;2-(3-fluoro-4-propan-2-ylphenyl)-5-propyl-1,3,4-oxadiazole;2-(3-fluoro-4-propan-2-ylphenyl)pyrimidine;methane;2-(4-propan-2-ylphenyl)pyrimidine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole
CID 160112212
5-Bromo-2-propan-2-ylpyrimidine;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;bis(5-methyl-2-(4-propan-2-ylphenyl)pyridine);molecular hydrogen;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;3-propan-2-ylthiophene
CID 161464515

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-ylpyrimidine;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylcyclopenta-1,3-diene;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
The IUPAC name of 2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-ylpyrimidine;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylcyclopenta-1,3-diene;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene (CID 159197504) is 2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-ylpyrimidine;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylcyclopenta-1,3-diene;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene.
What is the SMILES notation for 2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-ylpyrimidine;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylcyclopenta-1,3-diene;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
The canonical SMILES for 2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-ylpyrimidine;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylcyclopenta-1,3-diene;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene is C.C=CCC(C)C.C=Cc1cnc(C(C)C)nc1.CC(=O)C(C)C.CC(=O)c1ccc(C(C)C)cc1.CC(C)C#Cc1ccccc1.CC(C)C#Cc1ncccn1.CC(C)C1=CCC=C1.CC(C)c1ccc(-c2ncccn2)cn1.CC(C)c1ccccn1.CC(C)c1cccs1.CC(C)c1nc(-c2ccccc2)ns1.CC(C)c1nc2ccccc2s1.CC(C)c1ncc(-c2ncccn2)s1.CC(C)c1ncc(Br)cn1.CC(C)c1ncc(Br)s1.CC(C)c1ncc(F)cn1.CC(C)c1ncccn1.CC(C)c1nccs1.CC(C)c1nnc(Cc2ccccc2)o1.CCC(=O)c1ccc(C(C)C)cc1.COC(=O)c1ccc(C(C)C)cc1.COC(=O)c1cccc(C(C)C)c1.
What is the InChIKey of 2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-ylpyrimidine;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylcyclopenta-1,3-diene;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
The InChIKey is KOVVYIQVCOWOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3.C12H14N2O.C12H16O.C11H12N2S.2C11H14O2.C11H14O.C11H12.C10H11N3S.C10H11NS.C9H10N2.C9H12N2.C8H11N.C8H12.C7H9BrN2.C7H9FN2.C7H10N2.C7H10S.C6H8BrNS.C6H9NS.C6H12.C5H10O.CH4/c1-9(2)11-5-4-10(8-15-11)12-13-6-3-7-14-12;1-9(2)12-14-13-11(15-12)8-10-6-4-3-5-7-10;1-4-12(13)11-7-5-10(6-8-11)9(2)3;1-8(2)11-12-10(13-14-11)9-6-4-3-5-7-9;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)10-4-6-11(7-5-10)9(3)12;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)10-13-6-8(14-10)9-11-4-3-5-12-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)4-5-9-10-6-3-7-11-9;1-4-8-5-10-9(7(2)3)11-6-8;1-7(2)8-5-3-4-6-9-8;1-7(2)8-5-3-4-6-8;2*1-5(2)7-9-3-6(8)4-10-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-7;1-4(2)6-8-3-5(7)9-6;1-5(2)6-7-3-4-8-6;1-4-5-6(2)3;1-4(2)5(3)6;/h3-9H,1-2H3;3-7,9H,8H2,1-2H3;5-9H,4H2,1-3H3;3-8H,1-2H3;2*4-8H,1-3H3;4-8H,1-3H3;3-7,10H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;3,6-8H,1-2H3;4-7H,1H2,2-3H3;3-7H,1-2H3;3,5-7H,4H2,1-2H3;2*3-5H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3-4H,1-2H3;3-5H,1-2H3;4,6H,1,5H2,2-3H3;4H,1-3H3;1H4.
What are the key properties of 2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-ylpyrimidine;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylcyclopenta-1,3-diene;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-ylpyrimidine;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylcyclopenta-1,3-diene;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene has a molecular weight of 3460.59 g/mol, XLogP of 55.64, 32 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-bromo-2-propan-2-ylpyrimidine;5-bromo-2-propan-2-yl-1,3-thiazole;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylcyclopenta-1,3-diene;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene is sourced from PubChem (CID 159197504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).