4-methyl-2-pyridin-4-yl-5-[6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;2-pyridin-4-yl-6-[2-(5-pyridin-3-ylthiophen-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole

C56H37N13S2 — CID 159637778

IUPAC4-methyl-2-pyridin-4-yl-5-[6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;2-pyridin-4-yl-6-[2-(5-pyridin-3-ylthiophen-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESCc1nc(-c2ccncc2)sc1-c1nc2ccc(-c3ccc4nc(-c5ccncc5)[nH]c4c3)cc2[nH]1.c1cncc(-c2ccc(-c3nc4ccc(-c5ccc6nc(-c7ccncc7)[nH]c6c5)cc4[nH]3)s2)c1
InChIInChI=1S/C28H19N7S.C28H18N6S/c1-16-25(36-28(31-16)18-8-12-30-13-9-18)27-33-22-5-3-20(15-24(22)35-27)19-2-4-21-23(14-19)34-26(32-21)17-6-10-29-11-7-17;1-2-20(16-30-11-1)25-7-8-26(35-25)28-32-22-6-4-19(15-24(22)34-28)18-3-5-21-23(14-18)33-27(31-21)17-9-12-29-13-10-17/h2-15H,1H3,(H,32,34)(H,33,35);1-16H,(H,31,33)(H,32,34)
InChIKeyMPYQWLGDIOPUEN-UHFFFAOYSA-N
MW956.14 g/mol
LogP13.62
Rot. Bonds8

About 4-methyl-2-pyridin-4-yl-5-[6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;2-pyridin-4-yl-6-[2-(5-pyridin-3-ylthiophen-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole

4-methyl-2-pyridin-4-yl-5-[6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;2-pyridin-4-yl-6-[2-(5-pyridin-3-ylthiophen-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole (PubChem CID 159637778) has the molecular formula C56H37N13S2 and a molecular weight of 956.14 g/mol. Its IUPAC name is 4-methyl-2-pyridin-4-yl-5-[6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;2-pyridin-4-yl-6-[2-(5-pyridin-3-ylthiophen-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-methyl-2-pyridin-4-yl-5-[6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;2-pyridin-4-yl-6-[2-(5-pyridin-3-ylthiophen-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole
PubChem CID159637778
Molecular FormulaC56H37N13S2
Molecular Weight956.14 g/mol
Exact Mass955.27
IUPAC Name4-methyl-2-pyridin-4-yl-5-[6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;2-pyridin-4-yl-6-[2-(5-pyridin-3-ylthiophen-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESCc1nc(-c2ccncc2)sc1-c1nc2ccc(-c3ccc4nc(-c5ccncc5)[nH]c4c3)cc2[nH]1.c1cncc(-c2ccc(-c3nc4ccc(-c5ccc6nc(-c7ccncc7)[nH]c6c5)cc4[nH]3)s2)c1
InChIInChI=1S/C28H19N7S.C28H18N6S/c1-16-25(36-28(31-16)18-8-12-30-13-9-18)27-33-22-5-3-20(15-24(22)35-27)19-2-4-21-23(14-19)34-26(32-21)17-6-10-29-11-7-17;1-2-20(16-30-11-1)25-7-8-26(35-25)28-32-22-6-4-19(15-24(22)34-28)18-3-5-21-23(14-18)33-27(31-21)17-9-12-29-13-10-17/h2-15H,1H3,(H,32,34)(H,33,35);1-16H,(H,31,33)(H,32,34)
InChIKeyMPYQWLGDIOPUEN-UHFFFAOYSA-N
XLogP13.62
TPSA179.17 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.14
LogP ≤ 513.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[2-(2-fluoro-5-methylphenyl)-3H-benzimidazol-5-yl]-[1,3]thiazolo[5,4-c]pyridine
CID 70864394
5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine
CID 123389591
2-[2-[4-[2-[5-[4-(1H-benzimidazol-2-yl)-2-pyridinyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4-pyridinyl]-1H-benzimidazole
CID 141046401
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine
CID 145664888
2-[2-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 146662492
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine
CID 154939509
5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine
CID 155371071
2-[3-[5-[2-fluoro-5-[6-(5-methyl-1H-imidazol-2-yl)-3-thiophen-2-ylquinoxalin-2-yl]phenyl]thiophen-2-yl]-2-(4-fluorophenyl)quinoxalin-6-yl]-1,3-thiazole
CID 156410494
4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;6-(2-methyl-3H-benzimidazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;N-methyl-6-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine
CID 158248038
3,7-Bis(2,6-dimethylphenyl)-2,8-dimethyl-11-(trifluoromethyl)-3,7,13-triazoniatricyclo[7.3.1.05,13]trideca-1(12),2,7,9(13),10-pentaene;3,7-bis(2,6-dimethylphenyl)-2,8,11-trimethyl-3,7,13-triazoniatricyclo[7.3.1.05,13]trideca-1(12),2,7,9(13),10-pentaene;10,18-dimethyl-3,25-diaza-10,18,27-triazoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,24]heptacosa-4,6,8,10,12(27),13,15,17,19,21,23-undecaene;10,18-dithia-3,25,27-triazoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,24]heptacosa-3(11),4,6,8,12(27),13,15,17(25),19,21,23-undecaene;3,19,21-triazoniapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene;2,8,11-trimethyl-3,7-bis(2,4,6-trimethylphenyl)-3,7,13-triazoniatricyclo[7.3.1.05,13]trideca-1(12),2,7,9(13),10-pentaene
CID 159537615
6-Tert-butyl-3-(4,5-dimethylthiophen-2-yl)-2-propan-2-ylimidazo[4,5-b]pyridine;2-ethyl-3-(4-methylthiophen-2-yl)imidazo[4,5-b]pyridine;2-ethyl-6-methyl-3-thiophen-2-ylimidazo[4,5-b]pyridine;2-ethyl-3-(5-methylthiophen-2-yl)-6-propan-2-ylimidazo[4,5-b]pyridine;2-methyl-3-(4-methylthiophen-2-yl)imidazo[4,5-b]pyridine;2-methyl-3-(5-methylthiophen-2-yl)-6-phenylimidazo[4,5-b]pyridine;6-methyl-3-(3-phenylphenyl)-2-(trifluoromethyl)imidazo[4,5-b]pyridine;3-(5-methylthiophen-2-yl)-6-propan-2-ylimidazo[4,5-b]pyridine;6-phenyl-3-thiophen-2-ylimidazo[4,5-b]pyridine
CID 161531223
2,5-dimethyl-N-(7-pyridin-4-yl-1,6-naphthyridin-5-yl)-1,3-benzothiazol-6-amine;2-ethyl-N-(7-pyridin-4-yl-1,6-naphthyridin-5-yl)-1,3-benzothiazol-6-amine;N-(4-fluoro-2-methyl-1H-inden-5-yl)-7-pyridin-4-yl-1,6-naphthyridin-5-amine;N-(7-phenyl-1,6-naphthyridin-5-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-amine;7-phenyl-N-[2-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-7-yl]-1,6-naphthyridin-5-amine
CID 164947162

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pyridin-4-yl-5-[6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;2-pyridin-4-yl-6-[2-(5-pyridin-3-ylthiophen-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
The IUPAC name of 4-methyl-2-pyridin-4-yl-5-[6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;2-pyridin-4-yl-6-[2-(5-pyridin-3-ylthiophen-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole (CID 159637778) is 4-methyl-2-pyridin-4-yl-5-[6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;2-pyridin-4-yl-6-[2-(5-pyridin-3-ylthiophen-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 4-methyl-2-pyridin-4-yl-5-[6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;2-pyridin-4-yl-6-[2-(5-pyridin-3-ylthiophen-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 4-methyl-2-pyridin-4-yl-5-[6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;2-pyridin-4-yl-6-[2-(5-pyridin-3-ylthiophen-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole is Cc1nc(-c2ccncc2)sc1-c1nc2ccc(-c3ccc4nc(-c5ccncc5)[nH]c4c3)cc2[nH]1.c1cncc(-c2ccc(-c3nc4ccc(-c5ccc6nc(-c7ccncc7)[nH]c6c5)cc4[nH]3)s2)c1.
What is the InChIKey of 4-methyl-2-pyridin-4-yl-5-[6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;2-pyridin-4-yl-6-[2-(5-pyridin-3-ylthiophen-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
The InChIKey is MPYQWLGDIOPUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N7S.C28H18N6S/c1-16-25(36-28(31-16)18-8-12-30-13-9-18)27-33-22-5-3-20(15-24(22)35-27)19-2-4-21-23(14-19)34-26(32-21)17-6-10-29-11-7-17;1-2-20(16-30-11-1)25-7-8-26(35-25)28-32-22-6-4-19(15-24(22)34-28)18-3-5-21-23(14-18)33-27(31-21)17-9-12-29-13-10-17/h2-15H,1H3,(H,32,34)(H,33,35);1-16H,(H,31,33)(H,32,34).
What are the key properties of 4-methyl-2-pyridin-4-yl-5-[6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;2-pyridin-4-yl-6-[2-(5-pyridin-3-ylthiophen-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
4-methyl-2-pyridin-4-yl-5-[6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;2-pyridin-4-yl-6-[2-(5-pyridin-3-ylthiophen-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole has a molecular weight of 956.14 g/mol, XLogP of 13.62, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pyridin-4-yl-5-[6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;2-pyridin-4-yl-6-[2-(5-pyridin-3-ylthiophen-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 159637778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).