2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole

C36H23N9O3S — CID 141051882

IUPAC2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(C3(c4nccs4)C(c4ncco4)=C(c4nc5ccccc5o4)C(c4ccon4)=C(c4ncc[nH]4)C3c3ccn[nH]3)cc2c1
InChIInChI=1S/C36H23N9O3S/c1-2-6-21-20(5-1)19-26(42-21)36(35-40-15-18-49-35)30(24-9-11-41-44-24)28(32-37-12-13-38-32)27(23-10-16-47-45-23)29(31(36)34-39-14-17-46-34)33-43-22-7-3-4-8-25(22)48-33/h1-19,30,42H,(H,37,38)(H,41,44)
InChIKeyFAMVSUUHXOKMMZ-UHFFFAOYSA-N
MW661.71 g/mol
LogP7.49
Rot. Bonds7

About 2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole

2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole (PubChem CID 141051882) has the molecular formula C36H23N9O3S and a molecular weight of 661.71 g/mol. Its IUPAC name is 2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
PubChem CID141051882
Molecular FormulaC36H23N9O3S
Molecular Weight661.71 g/mol
Exact Mass661.16
IUPAC Name2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(C3(c4nccs4)C(c4ncco4)=C(c4nc5ccccc5o4)C(c4ccon4)=C(c4ncc[nH]4)C3c3ccn[nH]3)cc2c1
InChIInChI=1S/C36H23N9O3S/c1-2-6-21-20(5-1)19-26(42-21)36(35-40-15-18-49-35)30(24-9-11-41-44-24)28(32-37-12-13-38-32)27(23-10-16-47-45-23)29(31(36)34-39-14-17-46-34)33-43-22-7-3-4-8-25(22)48-33/h1-19,30,42H,(H,37,38)(H,41,44)
InChIKeyFAMVSUUHXOKMMZ-UHFFFAOYSA-N
XLogP7.49
TPSA164.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.71
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole with MolForge

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Related Compounds

3-tert-butyl-5-methyl-1,2,4-oxadiazole;N-tert-butyl-5-methyl-1,2,4-oxadiazole-3-carboxamide;3-tert-butyl-5-methyl-1H-1,2,4-triazole;3-cyclopropyl-5-methyl-1,2,4-oxadiazole;3-cyclopropyl-5-methyl-1H-1,2,4-triazole;2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,4-dimethyl-1,3-oxazole;4,5-dimethyl-1,2-oxazole;4,5-dimethyl-1H-pyrazole;2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;3,5-dimethyl-1H-1,2,4-triazole;2-ethyl-5-methyltetrazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;5-methyl-1,2,4-oxadiazole-3-carboxylic acid;5-methyl-3-phenyl-1,2,4-oxadiazole;2-methylpyrimidine;2-methyl-4,5,6,7-tetrahydro-3H-indole;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 158248952
CID 159108040
CID 159108040
CID 159235762
CID 159235762
cumene;methane;2-methyl-5-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-indole;5-propan-2-yl-1,2,4-oxadiazole;bis(2-propan-2-yl-1,3-oxazole);5-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;bis(5-propan-2-yl-1H-pyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);bis(2-propan-2-ylthiophene);2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole
CID 159939351
3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;N-tert-butyl-5-methyl-1,2,4-oxadiazole-3-carboxamide;2-tert-butyl-5-methyltetrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;3-cyclopropyl-5-methyl-1,2,4-oxadiazole;5-cyclopropyl-3-methyl-1,2,4-oxadiazole;3-cyclopropyl-5-methyl-1H-1,2,4-triazole;2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,4-dimethyl-1,3-oxazole;4,5-dimethyl-1,2-oxazole;4,5-dimethyl-1H-pyrazole;2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;3,5-dimethyl-1H-1,2,4-triazole;2-ethyl-5-methyltetrazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;5-methyl-1,2,4-oxadiazole-3-carboxylic acid;5-methyl-3-phenyl-1,2,4-oxadiazole;2-methylpyrimidine;2-methyl-4,5,6,7-tetrahydro-3H-indole;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 161962845
4-[2-(furan-2-yl)-4-(1H-imidazol-2-yl)-5-[4-[4-[4-[3-[4-[5-[1-[5-[5-[4-[3-[4-[5-(1H-indol-2-yl)-3H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]oxadiazol-4-yl]tetrazol-5-yl]-1H-triazol-4-yl]pyrimidin-2-yl]-2-pyridinyl]-1,2-thiazol-3-yl]-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]-5-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)-3-(1H-pyrrol-2-yl)-3-thiophen-2-ylpyrrolidin-2-yl]morpholine
CID 91229188
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
4-[3-[2-[2-[2-[(4-phenyl-1,3-thiazol-5-yl)sulfanyl]furan-3-yl]-1H-pyrrol-3-yl]-1,3-oxazol-4-yl]-1,2-oxazol-4-yl]-5-[4-[4-[5-[4-[3-[3-[4-(1H-pyrazol-3-yloxy)pyrimidin-2-yl]-2-pyridinyl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-1H-imidazol-2-yl]-1H-pyrazol-3-yl]oxadiazole
CID 123454194
5-[5-(4-pyrazin-2-ylpyridazin-3-yl)thiadiazol-4-yl]-4-[5-[4-[2-[2-[3-[2-[3-[2-[4-(1H-pyrazol-3-yl)-1H-imidazol-5-yl]-1,3-oxazol-4-yl]-1,2-oxazol-4-yl]-1,3-thiazol-4-yl]-1,2-thiazol-4-yl]-3-pyridinyl]pyrimidin-4-yl]-1H-triazol-5-yl]tetrazol-1-yl]oxadiazole
CID 123662643
2-[2-[5-(1H-pyrrol-3-yl)-1H-pyrazol-4-yl]-1H-imidazol-5-yl]-4-[4-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,3-oxazole
CID 136170764
2-[3-[2-[6-[3-(furan-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-2-pyridinyl]-5-phenyl-4-(1H-pyrrol-2-ylsulfanyl)pyridazin-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-(1,3-thiazol-2-yl)-1,3-oxazole
CID 136499328
4-[3-[2-(3-pyridin-4-ylfuran-2-yl)sulfanylphenyl]-1H-pyrrol-2-yl]-2-[2-[4-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-1H-imidazol-5-yl]-1,3-oxazole
CID 136502515

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole (CID 141051882) is 2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole is c1ccc2[nH]c(C3(c4nccs4)C(c4ncco4)=C(c4nc5ccccc5o4)C(c4ccon4)=C(c4ncc[nH]4)C3c3ccn[nH]3)cc2c1.
What is the InChIKey of 2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?
The InChIKey is FAMVSUUHXOKMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N9O3S/c1-2-6-21-20(5-1)19-26(42-21)36(35-40-15-18-49-35)30(24-9-11-41-44-24)28(32-37-12-13-38-32)27(23-10-16-47-45-23)29(31(36)34-39-14-17-46-34)33-43-22-7-3-4-8-25(22)48-33/h1-19,30,42H,(H,37,38)(H,41,44).
What are the key properties of 2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?
2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole has a molecular weight of 661.71 g/mol, XLogP of 7.49, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 141051882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).