4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane

C49H62BIN8O4S2 — CID 160710886

IUPAC4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane
SMILESC.CC.Cc1nc(C)c(-c2cc(-c3c(C)noc3C)cc3[nH]c(C4CC4)nc23)s1.Cc1nc(C)c(B2OC(C)(C)C(C)(C)O2)s1.Cc1noc(C)c1-c1cc(I)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C20H20N4OS.C15H14IN3O.C11H18BNO2S.C2H6.CH4/c1-9-17(11(3)25-24-9)14-7-15(19-10(2)21-12(4)26-19)18-16(8-14)22-20(23-18)13-5-6-13;1-7-13(8(2)20-19-7)10-5-11(16)14-12(6-10)17-15(18-14)9-3-4-9;1-7-9(16-8(2)13-7)12-14-10(3,4)11(5,6)15-12;1-2;/h7-8,13H,5-6H2,1-4H3,(H,22,23);5-6,9H,3-4H2,1-2H3,(H,17,18);1-6H3;1-2H3;1H4
InChIKeyRRVNUJPNVPZOBS-UHFFFAOYSA-N
MW1028.94 g/mol
LogP13.49
Rot. Bonds6

About 4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane

4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane (PubChem CID 160710886) has the molecular formula C49H62BIN8O4S2 and a molecular weight of 1028.94 g/mol. Its IUPAC name is 4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane.

Molecular Properties

Compound Name4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane
PubChem CID160710886
Molecular FormulaC49H62BIN8O4S2
Molecular Weight1028.94 g/mol
Exact Mass1028.35
IUPAC Name4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane
SMILESC.CC.Cc1nc(C)c(-c2cc(-c3c(C)noc3C)cc3[nH]c(C4CC4)nc23)s1.Cc1nc(C)c(B2OC(C)(C)C(C)(C)O2)s1.Cc1noc(C)c1-c1cc(I)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C20H20N4OS.C15H14IN3O.C11H18BNO2S.C2H6.CH4/c1-9-17(11(3)25-24-9)14-7-15(19-10(2)21-12(4)26-19)18-16(8-14)22-20(23-18)13-5-6-13;1-7-13(8(2)20-19-7)10-5-11(16)14-12(6-10)17-15(18-14)9-3-4-9;1-7-9(16-8(2)13-7)12-14-10(3,4)11(5,6)15-12;1-2;/h7-8,13H,5-6H2,1-4H3,(H,22,23);5-6,9H,3-4H2,1-2H3,(H,17,18);1-6H3;1-2H3;1H4
InChIKeyRRVNUJPNVPZOBS-UHFFFAOYSA-N
XLogP13.49
TPSA153.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.94
LogP ≤ 513.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane with MolForge

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Related Compounds

4-[7-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane
CID 159241514
4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 86282010
4-[2-cyclopropyl-7-(1-phenylethenyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;ethane
CID 144744361
N-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-N-ethanimidoylethanimidamide
CID 144744368
4-[2-cyclopropyl-7-[1-[4-(difluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 123861453
3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole
CID 159395312
3,5-dimethyl-4-[2-methyl-7-(3-methyl-1,2-thiazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;methane
CID 159721268
4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-1H-benzimidazol-2-amine
CID 121293110
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-2-ylmethanol
CID 86281214
1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-ethylpyrrolidin-2-one;1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-methylpyrrolidin-2-one;(5R)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-methylpyrrolidin-2-one
CID 157487487
3,5-dimethyl-4-[2-methylsulfinyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole
CID 121293113
1-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]piperidin-4-amine
CID 121441424

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane?
The IUPAC name of 4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane (CID 160710886) is 4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane.
What is the SMILES notation for 4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane?
The canonical SMILES for 4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane is C.CC.Cc1nc(C)c(-c2cc(-c3c(C)noc3C)cc3[nH]c(C4CC4)nc23)s1.Cc1nc(C)c(B2OC(C)(C)C(C)(C)O2)s1.Cc1noc(C)c1-c1cc(I)c2nc(C3CC3)[nH]c2c1.
What is the InChIKey of 4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane?
The InChIKey is RRVNUJPNVPZOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS.C15H14IN3O.C11H18BNO2S.C2H6.CH4/c1-9-17(11(3)25-24-9)14-7-15(19-10(2)21-12(4)26-19)18-16(8-14)22-20(23-18)13-5-6-13;1-7-13(8(2)20-19-7)10-5-11(16)14-12(6-10)17-15(18-14)9-3-4-9;1-7-9(16-8(2)13-7)12-14-10(3,4)11(5,6)15-12;1-2;/h7-8,13H,5-6H2,1-4H3,(H,22,23);5-6,9H,3-4H2,1-2H3,(H,17,18);1-6H3;1-2H3;1H4.
What are the key properties of 4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane?
4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane has a molecular weight of 1028.94 g/mol, XLogP of 13.49, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane is sourced from PubChem (CID 160710886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).