2-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-1,2-oxazole

C22H18N8O2 — CID 141013181

IUPAC2-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-1,2-oxazole
SMILESC1=CC=C(N2OC(c3ccn[nH]3)=C(c3ncc[nH]3)C2(c2ccc[nH]2)c2ncco2)NC=C1
InChIInChI=1S/C22H18N8O2/c1-2-6-17(24-8-3-1)30-22(16-5-4-9-23-16,21-27-13-14-31-21)18(20-25-11-12-26-20)19(32-30)15-7-10-28-29-15/h1-14,23-24H,(H,25,26)(H,28,29)
InChIKeyQEHOKHLWRQRICI-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.02
Rot. Bonds5

About 2-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-1,2-oxazole

2-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-1,2-oxazole (PubChem CID 141013181) has the molecular formula C22H18N8O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 2-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name2-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-1,2-oxazole
PubChem CID141013181
Molecular FormulaC22H18N8O2
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name2-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-1,2-oxazole
SMILESC1=CC=C(N2OC(c3ccn[nH]3)=C(c3ncc[nH]3)C2(c2ccc[nH]2)c2ncco2)NC=C1
InChIInChI=1S/C22H18N8O2/c1-2-6-17(24-8-3-1)30-22(16-5-4-9-23-16,21-27-13-14-31-21)18(20-25-11-12-26-20)19(32-30)15-7-10-28-29-15/h1-14,23-24H,(H,25,26)(H,28,29)
InChIKeyQEHOKHLWRQRICI-UHFFFAOYSA-N
XLogP3.02
TPSA123.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-1,2-oxazole with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-1H-pyrrol-2-yl]-4-(1,2-oxazol-3-yl)-1,3-oxazole
CID 136650514
5-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-2-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)-1,2-oxazolidine
CID 140979834
2-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-3-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-4-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)-1,2-oxazolidine
CID 141192961
2-tert-butylcyclopenta-1,3-diene;2-tert-butyl-4,5-dihydro-1H-imidazole;5-tert-butyl-4,5-dihydro-1H-imidazole;2-tert-butylfuran;1-tert-butylimidazole;bis(2-tert-butyl-1H-imidazole);2-tert-butyl-4H-imidazole;5-tert-butyl-1H-imidazole;5-tert-butyl-1,2,4-oxadiazole;bis(2-tert-butyl-1,3-oxazole);4-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-3H-pyrazole;2-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;1-tert-butyltriazole;5-tert-butyl-1H-1,2,4-triazole;methane
CID 157271473
3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-methyl-5-propan-2-ylfuran;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-yl-1H-pyrrole
CID 159568907
bis(2,3-ditert-butylfuran);1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;bis(2,5-ditert-butyl-1H-imidazole);bis(4,5-ditert-butyl-1H-imidazole);2,4-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;1,5-ditert-butylpyrazole;3,5-ditert-butyl-1H-pyrazole;1,2-ditert-butylpyrrole;bis(2,3-ditert-butyl-1H-pyrrole);2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole
CID 163536087
bis(2,3-ditert-butylfuran);2,4-ditert-butylfuran;1,2-ditert-butylimidazole;1,5-ditert-butylimidazole;bis(2,5-ditert-butyl-1H-imidazole);bis(4,5-ditert-butyl-1H-imidazole);2,4-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;1,5-ditert-butylpyrazole;3,5-ditert-butyl-1H-pyrazole;1,2-ditert-butylpyrrole;bis(2,3-ditert-butyl-1H-pyrrole);2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole
CID 163618987

Frequently Asked Questions

What is the IUPAC name of 2-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-1,2-oxazole?
The IUPAC name of 2-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-1,2-oxazole (CID 141013181) is 2-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-1,2-oxazole.
What is the SMILES notation for 2-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-1,2-oxazole?
The canonical SMILES for 2-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-1,2-oxazole is C1=CC=C(N2OC(c3ccn[nH]3)=C(c3ncc[nH]3)C2(c2ccc[nH]2)c2ncco2)NC=C1.
What is the InChIKey of 2-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-1,2-oxazole?
The InChIKey is QEHOKHLWRQRICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O2/c1-2-6-17(24-8-3-1)30-22(16-5-4-9-23-16,21-27-13-14-31-21)18(20-25-11-12-26-20)19(32-30)15-7-10-28-29-15/h1-14,23-24H,(H,25,26)(H,28,29).
What are the key properties of 2-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-1,2-oxazole?
2-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-1,2-oxazole has a molecular weight of 426.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-1,2-oxazole is sourced from PubChem (CID 141013181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).