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

C32H28N12O2 — CID 141064197

IUPAC2-[1-(1H-imidazol-2-yl)-6-(1,3-oxazol-2-yl)-4-piperazin-1-yl-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole
SMILESc1c[nH]c(C2=C(N3CCNCC3)C(c3cn[nH]n3)=C(c3ccn[nH]3)C(c3ncc[nH]3)(c3nc4ccccc4o3)C2c2ncco2)c1
InChIInChI=1S/C32H28N12O2/c1-2-6-23-19(4-1)40-31(46-23)32(30-36-10-11-37-30)26(21-7-9-38-41-21)25(22-18-39-43-42-22)28(44-15-12-33-13-16-44)24(20-5-3-8-34-20)27(32)29-35-14-17-45-29/h1-11,14,17-18,27,33-34H,12-13,15-16H2,(H,36,37)(H,38,41)(H,39,42,43)
InChIKeyIATHUJAJXZZHOX-UHFFFAOYSA-N
MW612.66 g/mol
LogP3.72
Rot. Bonds7

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

2-[1-(1H-imidazol-2-yl)-6-(1,3-oxazol-2-yl)-4-piperazin-1-yl-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole (PubChem CID 141064197) has the molecular formula C32H28N12O2 and a molecular weight of 612.66 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-2-yl)-6-(1,3-oxazol-2-yl)-4-piperazin-1-yl-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-(1H-imidazol-2-yl)-6-(1,3-oxazol-2-yl)-4-piperazin-1-yl-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole
PubChem CID141064197
Molecular FormulaC32H28N12O2
Molecular Weight612.66 g/mol
Exact Mass612.25
IUPAC Name2-[1-(1H-imidazol-2-yl)-6-(1,3-oxazol-2-yl)-4-piperazin-1-yl-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole
SMILESc1c[nH]c(C2=C(N3CCNCC3)C(c3cn[nH]n3)=C(c3ccn[nH]3)C(c3ncc[nH]3)(c3nc4ccccc4o3)C2c2ncco2)c1
InChIInChI=1S/C32H28N12O2/c1-2-6-23-19(4-1)40-31(46-23)32(30-36-10-11-37-30)26(21-7-9-38-41-21)25(22-18-39-43-42-22)28(44-15-12-33-13-16-44)24(20-5-3-8-34-20)27(32)29-35-14-17-45-29/h1-11,14,17-18,27,33-34H,12-13,15-16H2,(H,36,37)(H,38,41)(H,39,42,43)
InChIKeyIATHUJAJXZZHOX-UHFFFAOYSA-N
XLogP3.72
TPSA182.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.66
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Related Compounds

3-((S)-2-amino-3-(1H-indol-3-yl)propoxy)-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-2-amine
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(S)-1-(6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
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3-((2S)-2-amino-3-(2-amino-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propyl)-1H-indole-2-carboxamide
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CID 46226417
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
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2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
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(2S)-1-[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-piperidin-3-ylpyrrolidine-2-carboxamide
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8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-6-{[(3S)-1-(4H-furo[3,2-b]pyrrol-5-ylcarbonyl)pyrrolidin-3-yl]oxy}-9-methyl-9H-purine
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US10022387, Example 57
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ethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxo-acetyl]-4-piperidylidene]-phenyl-methyl]-1H-pyrazole-5-carboxylate
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N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
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CID 169162846

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-2-yl)-6-(1,3-oxazol-2-yl)-4-piperazin-1-yl-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-(1H-imidazol-2-yl)-6-(1,3-oxazol-2-yl)-4-piperazin-1-yl-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole (CID 141064197) is 2-[1-(1H-imidazol-2-yl)-6-(1,3-oxazol-2-yl)-4-piperazin-1-yl-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-(1H-imidazol-2-yl)-6-(1,3-oxazol-2-yl)-4-piperazin-1-yl-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-(1H-imidazol-2-yl)-6-(1,3-oxazol-2-yl)-4-piperazin-1-yl-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole is c1c[nH]c(C2=C(N3CCNCC3)C(c3cn[nH]n3)=C(c3ccn[nH]3)C(c3ncc[nH]3)(c3nc4ccccc4o3)C2c2ncco2)c1.
What is the InChIKey of 2-[1-(1H-imidazol-2-yl)-6-(1,3-oxazol-2-yl)-4-piperazin-1-yl-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole?
The InChIKey is IATHUJAJXZZHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N12O2/c1-2-6-23-19(4-1)40-31(46-23)32(30-36-10-11-37-30)26(21-7-9-38-41-21)25(22-18-39-43-42-22)28(44-15-12-33-13-16-44)24(20-5-3-8-34-20)27(32)29-35-14-17-45-29/h1-11,14,17-18,27,33-34H,12-13,15-16H2,(H,36,37)(H,38,41)(H,39,42,43).
What are the key properties of 2-[1-(1H-imidazol-2-yl)-6-(1,3-oxazol-2-yl)-4-piperazin-1-yl-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole?
2-[1-(1H-imidazol-2-yl)-6-(1,3-oxazol-2-yl)-4-piperazin-1-yl-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole has a molecular weight of 612.66 g/mol, XLogP of 3.72, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-imidazol-2-yl)-6-(1,3-oxazol-2-yl)-4-piperazin-1-yl-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 141064197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).