3-[5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole

C30H18N8O3S — CID 141059892

IUPAC3-[5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole
SMILESc1ccc2oc(N3C(c4nc5ccccc5[nH]4)=C(c4noc5ccccc45)N(c4ccon4)N3c3nccs3)cc2c1
InChIInChI=1S/C30H18N8O3S/c1-5-11-22-18(7-1)17-25(40-22)37-28(29-32-20-9-3-4-10-21(20)33-29)27(26-19-8-2-6-12-23(19)41-35-26)36(24-13-15-39-34-24)38(37)30-31-14-16-42-30/h1-17H,(H,32,33)
InChIKeyMCJCULKKKKRARL-UHFFFAOYSA-N
MW570.59 g/mol
LogP7.08
Rot. Bonds5

About 3-[5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole

3-[5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole (PubChem CID 141059892) has the molecular formula C30H18N8O3S and a molecular weight of 570.59 g/mol. Its IUPAC name is 3-[5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole
PubChem CID141059892
Molecular FormulaC30H18N8O3S
Molecular Weight570.59 g/mol
Exact Mass570.12
IUPAC Name3-[5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole
SMILESc1ccc2oc(N3C(c4nc5ccccc5[nH]4)=C(c4noc5ccccc45)N(c4ccon4)N3c3nccs3)cc2c1
InChIInChI=1S/C30H18N8O3S/c1-5-11-22-18(7-1)17-25(40-22)37-28(29-32-20-9-3-4-10-21(20)33-29)27(26-19-8-2-6-12-23(19)41-35-26)36(24-13-15-39-34-24)38(37)30-31-14-16-42-30/h1-17H,(H,32,33)
InChIKeyMCJCULKKKKRARL-UHFFFAOYSA-N
XLogP7.08
TPSA116.49 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-(2-cyclohexyloxyphenyl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58278919
N-[(1S)-7-amino-1-[5-(1-benzofuran-7-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 90149184
2-[2-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-1H-imidazol-5-yl]-4-[4-(1H-indol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole
CID 91402386
3-[4-(1H-benzimidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-benzoxazole
CID 141006566
3-[3-(furan-2-yl)-5-(1H-imidazol-2-yl)-1-pyrrolidin-1-yl-2-(1H-pyrrol-2-yl)-4-thiophen-2-yltriazolidin-4-yl]-1,2-oxazole
CID 141027264
3-[5-(1-benzofuran-2-yl)-4-(furan-2-yl)-3-(1H-imidazol-2-yl)-1-quinolin-2-yl-2-quinoxalin-2-yl-6-(1,3-thiazol-2-yl)cyclohexa-2,4-dien-1-yl]-1,2-oxazole
CID 141069268
2-[2-(furan-2-yl)-3-(1H-imidazol-2-yl)-1-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-3-(1,2-oxazol-3-yl)-4-(1,3-thiazol-2-yl)pyrazolidin-4-yl]-1,3-oxazole
CID 141341035
3,5-dimethyl-4-propan-2-yl-2H-pyrrole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;4-methyl-5-propan-2-yl-3H-pyrrole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;3-methyl-2-propan-2-ylthiophene;1-methyl-5-propan-2-yl-1,2,4-triazole;2-propan-2-yl-1H-benzimidazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;bis(2-propan-2-ylcyclopenta-1,3-diene);propan-2-ylcyclopentane;1-propan-2-ylcyclopentene;2-propan-2-ylfuran;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3-thiazole;bis(2-propan-2-ylthiophene)
CID 157660516
2,3-dihydro-1-benzofuran;ethane;furan;tetrakis(2-methylpropane);1,2-oxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylpyrazine;thiophene
CID 157867042

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole?
The IUPAC name of 3-[5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole (CID 141059892) is 3-[5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole is c1ccc2oc(N3C(c4nc5ccccc5[nH]4)=C(c4noc5ccccc45)N(c4ccon4)N3c3nccs3)cc2c1.
What is the InChIKey of 3-[5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole?
The InChIKey is MCJCULKKKKRARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N8O3S/c1-5-11-22-18(7-1)17-25(40-22)37-28(29-32-20-9-3-4-10-21(20)33-29)27(26-19-8-2-6-12-23(19)41-35-26)36(24-13-15-39-34-24)38(37)30-31-14-16-42-30/h1-17H,(H,32,33).
What are the key properties of 3-[5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole?
3-[5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole has a molecular weight of 570.59 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 141059892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).