1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene

C55H59N17O4S — CID 158122007

IUPAC1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene
SMILESC1=CN=CC1.c1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]cnc2c1.c1ccncc1.c1ccoc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cncnc1.c1cncnc1.c1cocn1.c1cocn1
InChIInChI=1S/C7H6N2.C5H5N.2C4H4N2.2C4H5N.2C4H4O.C4H4S.3C3H4N2.2C3H3NO/c1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;2*1-2-5-4-6-3-1;5*1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1/h1-5H,(H,8,9);1-5H;2*1-4H;1,3-4H,2H2;1-5H;3*1-4H;3*1-3H,(H,4,5);2*1-3H
InChIKeyFRSHYUIWQVUHEJ-UHFFFAOYSA-N
MW1054.26 g/mol
LogP12.47
Rot. Bonds

About 1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene

1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene (PubChem CID 158122007) has the molecular formula C55H59N17O4S and a molecular weight of 1054.26 g/mol. Its IUPAC name is 1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene.

Molecular Properties

Compound Name1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene
PubChem CID158122007
Molecular FormulaC55H59N17O4S
Molecular Weight1054.26 g/mol
Exact Mass1053.47
IUPAC Name1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene
SMILESC1=CN=CC1.c1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]cnc2c1.c1ccncc1.c1ccoc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cncnc1.c1cncnc1.c1cocn1.c1cocn1
InChIInChI=1S/C7H6N2.C5H5N.2C4H4N2.2C4H5N.2C4H4O.C4H4S.3C3H4N2.2C3H3NO/c1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;2*1-2-5-4-6-3-1;5*1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1/h1-5H,(H,8,9);1-5H;2*1-4H;1,3-4H,2H2;1-5H;3*1-4H;3*1-3H,(H,4,5);2*1-3H
InChIKeyFRSHYUIWQVUHEJ-UHFFFAOYSA-N
XLogP12.47
TPSA285.66 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.26
LogP ≤ 512.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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Related Compounds

1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene
CID 158137470
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;bis(pyridine);pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole
CID 159170221
furan;1H-imidazole;4H-imidazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridazine;bis(pyridine);1H-pyrrole;3H-pyrrole;1,3,4-thiadiazole;thiophene;bis(2H-triazole)
CID 158704713
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole
CID 161092012
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole
CID 158189340
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3,4-thiadiazole;1,3-thiazole;thiophene
CID 158074643
1H-benzimidazole;1,2,3-benzothiadiazole;1-benzothiophene;furan;1H-imidazole;1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;3H-pyrazole;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine
CID 159285764
furan;1H-imidazole;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 157308323
benzene;furan;1H-imidazole;isoquinoline;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole
CID 160805940
benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene
CID 167560901
1H-benzimidazole;1,2,3-benzothiadiazole;1-benzothiophene;furan;1H-imidazole;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine;2H-triazole
CID 161427477
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;1H-imidazole;bis(1H-indole);1,2-oxazole;1,3-oxazole;phthalazine;pyrazine;1H-pyrazole;bis(pyridine);bis(pyrimidine);1H-pyrrole;quinazoline;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine;2H-triazole
CID 158352591

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene?
The IUPAC name of 1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene (CID 158122007) is 1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene.
What is the SMILES notation for 1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene?
The canonical SMILES for 1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene is C1=CN=CC1.c1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]cnc2c1.c1ccncc1.c1ccoc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cncnc1.c1cncnc1.c1cocn1.c1cocn1.
What is the InChIKey of 1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene?
The InChIKey is FRSHYUIWQVUHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C5H5N.2C4H4N2.2C4H5N.2C4H4O.C4H4S.3C3H4N2.2C3H3NO/c1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;2*1-2-5-4-6-3-1;5*1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1/h1-5H,(H,8,9);1-5H;2*1-4H;1,3-4H,2H2;1-5H;3*1-4H;3*1-3H,(H,4,5);2*1-3H.
What are the key properties of 1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene?
1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene has a molecular weight of 1054.26 g/mol, XLogP of 12.47, 0 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene is sourced from PubChem (CID 158122007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).