4-[6-[2-(4-pyridin-4-ylfuran-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-thiazole

C26H16N6OS — CID 54674541

IUPAC4-[6-[2-(4-pyridin-4-ylfuran-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-thiazole
SMILESc1cc(-c2coc(-c3nc4ccc(-c5ccc6nc(-c7cscn7)[nH]c6c5)cc4[nH]3)c2)ccn1
InChIInChI=1S/C26H16N6OS/c1-3-19-21(31-25(29-19)23-13-34-14-28-23)9-16(1)17-2-4-20-22(10-17)32-26(30-20)24-11-18(12-33-24)15-5-7-27-8-6-15/h1-14H,(H,29,31)(H,30,32)
InChIKeyLLRGRRHOKMXZDW-UHFFFAOYSA-N
MW460.52 g/mol
LogP6.55
Rot. Bonds4

About 4-[6-[2-(4-pyridin-4-ylfuran-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-thiazole

4-[6-[2-(4-pyridin-4-ylfuran-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-thiazole (PubChem CID 54674541) has the molecular formula C26H16N6OS and a molecular weight of 460.52 g/mol. Its IUPAC name is 4-[6-[2-(4-pyridin-4-ylfuran-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[6-[2-(4-pyridin-4-ylfuran-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-thiazole
PubChem CID54674541
Molecular FormulaC26H16N6OS
Molecular Weight460.52 g/mol
Exact Mass460.11
IUPAC Name4-[6-[2-(4-pyridin-4-ylfuran-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-thiazole
SMILESc1cc(-c2coc(-c3nc4ccc(-c5ccc6nc(-c7cscn7)[nH]c6c5)cc4[nH]3)c2)ccn1
InChIInChI=1S/C26H16N6OS/c1-3-19-21(31-25(29-19)23-13-34-14-28-23)9-16(1)17-2-4-20-22(10-17)32-26(30-20)24-11-18(12-33-24)15-5-7-27-8-6-15/h1-14H,(H,29,31)(H,30,32)
InChIKeyLLRGRRHOKMXZDW-UHFFFAOYSA-N
XLogP6.55
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(4-pyridin-4-ylfuran-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-thiazole?
The IUPAC name of 4-[6-[2-(4-pyridin-4-ylfuran-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-thiazole (CID 54674541) is 4-[6-[2-(4-pyridin-4-ylfuran-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-[6-[2-(4-pyridin-4-ylfuran-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-thiazole?
The canonical SMILES for 4-[6-[2-(4-pyridin-4-ylfuran-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-thiazole is c1cc(-c2coc(-c3nc4ccc(-c5ccc6nc(-c7cscn7)[nH]c6c5)cc4[nH]3)c2)ccn1.
What is the InChIKey of 4-[6-[2-(4-pyridin-4-ylfuran-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-thiazole?
The InChIKey is LLRGRRHOKMXZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N6OS/c1-3-19-21(31-25(29-19)23-13-34-14-28-23)9-16(1)17-2-4-20-22(10-17)32-26(30-20)24-11-18(12-33-24)15-5-7-27-8-6-15/h1-14H,(H,29,31)(H,30,32).
What are the key properties of 4-[6-[2-(4-pyridin-4-ylfuran-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-thiazole?
4-[6-[2-(4-pyridin-4-ylfuran-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-thiazole has a molecular weight of 460.52 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(4-pyridin-4-ylfuran-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 54674541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).