2-[2-[3-[5-[3-[2-[5-[5-(5-buta-1,3-dienyl-4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-4-ethyl-1,3-oxazol-5-yl]buta-1,3-dien-2-yl]-4-ethenyl-1,3-oxazol-2-yl]-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole

C49H36N8O4 — CID 123699954

IUPAC2-[2-[3-[5-[3-[2-[5-[5-(5-buta-1,3-dienyl-4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-4-ethyl-1,3-oxazol-5-yl]buta-1,3-dien-2-yl]-4-ethenyl-1,3-oxazol-2-yl]-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole
SMILESC=CC=Cc1oc(-c2cncc(-c3cncc(-c4nc(CC)c(C(=C)C(=C)c5oc(-c6cccnc6-c6ncccc6-c6nc7ccccc7o6)nc5C=C)o4)c3)c2)nc1C
InChIInChI=1S/C49H36N8O4/c1-7-10-18-40-30(6)54-46(58-40)33-22-31(24-50-26-33)32-23-34(27-51-25-32)47-55-37(8-2)44(60-47)28(4)29(5)45-38(9-3)56-49(61-45)36-16-14-21-53-43(36)42-35(15-13-20-52-42)48-57-39-17-11-12-19-41(39)59-48/h7,9-27H,1,3-5,8H2,2,6H3
InChIKeyRFVSXKOKASVLPH-UHFFFAOYSA-N
MW800.88 g/mol
LogP11.81
Rot. Bonds13

About 2-[2-[3-[5-[3-[2-[5-[5-(5-buta-1,3-dienyl-4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-4-ethyl-1,3-oxazol-5-yl]buta-1,3-dien-2-yl]-4-ethenyl-1,3-oxazol-2-yl]-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole

2-[2-[3-[5-[3-[2-[5-[5-(5-buta-1,3-dienyl-4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-4-ethyl-1,3-oxazol-5-yl]buta-1,3-dien-2-yl]-4-ethenyl-1,3-oxazol-2-yl]-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole (PubChem CID 123699954) has the molecular formula C49H36N8O4 and a molecular weight of 800.88 g/mol. Its IUPAC name is 2-[2-[3-[5-[3-[2-[5-[5-(5-buta-1,3-dienyl-4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-4-ethyl-1,3-oxazol-5-yl]buta-1,3-dien-2-yl]-4-ethenyl-1,3-oxazol-2-yl]-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-[3-[5-[3-[2-[5-[5-(5-buta-1,3-dienyl-4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-4-ethyl-1,3-oxazol-5-yl]buta-1,3-dien-2-yl]-4-ethenyl-1,3-oxazol-2-yl]-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole
PubChem CID123699954
Molecular FormulaC49H36N8O4
Molecular Weight800.88 g/mol
Exact Mass800.29
IUPAC Name2-[2-[3-[5-[3-[2-[5-[5-(5-buta-1,3-dienyl-4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-4-ethyl-1,3-oxazol-5-yl]buta-1,3-dien-2-yl]-4-ethenyl-1,3-oxazol-2-yl]-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole
SMILESC=CC=Cc1oc(-c2cncc(-c3cncc(-c4nc(CC)c(C(=C)C(=C)c5oc(-c6cccnc6-c6ncccc6-c6nc7ccccc7o6)nc5C=C)o4)c3)c2)nc1C
InChIInChI=1S/C49H36N8O4/c1-7-10-18-40-30(6)54-46(58-40)33-22-31(24-50-26-33)32-23-34(27-51-25-32)47-55-37(8-2)44(60-47)28(4)29(5)45-38(9-3)56-49(61-45)36-16-14-21-53-43(36)42-35(15-13-20-52-42)48-57-39-17-11-12-19-41(39)59-48/h7,9-27H,1,3-5,8H2,2,6H3
InChIKeyRFVSXKOKASVLPH-UHFFFAOYSA-N
XLogP11.81
TPSA155.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.88
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[2-[3-[5-[3-[2-[5-[5-(5-buta-1,3-dienyl-4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-4-ethyl-1,3-oxazol-5-yl]buta-1,3-dien-2-yl]-4-ethenyl-1,3-oxazol-2-yl]-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2,6-bis[5-[5-(1,3-oxazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]-4-pyridinyl]oxy]-N,N-dimethylethanamine
CID 145980871
5-[5-(1,3-Oxazol-5-yl)-2-pyridinyl]-2-[6-[5-[5-(1,3-oxazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-pyridinyl]-1,3-oxazole
CID 145992833
2-Pyridin-3-yl-5-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)methyl]-1,3-benzoxazole
CID 646606
US10654814, Example 55
CID 129283091
2-[[2,6-bis[5-[5-(1,3-oxazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]-4-pyridinyl]oxy]-N,N-dimethylethanamine;methanesulfonic acid
CID 145987220
2-[[2,6-bis[5-[5-(1,3-oxazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]-4-pyridinyl]oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid
CID 145988760
2-[6-(1,3-Oxazol-5-yl)-2-pyridinyl]-5-[6-[2-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,3-oxazol-5-yl]-4-(2-piperidin-1-ylethoxy)-2-pyridinyl]-1,3-oxazole
CID 145992263
6-[4-(1,3-benzoxazol-2-yl)phenyl]-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 699156
1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[oxazol-5-yl(phenyl)methylene]-1-piperidyl]ethane-1,2-dione
CID 5279899
Piperidin-1-yl-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)methanone
CID 134795840
(4-Ethylpiperazin-1-yl)-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)methanone
CID 134797530
(4-Methylpiperazin-1-yl)-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)methanone
CID 134799167

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[5-[3-[2-[5-[5-(5-buta-1,3-dienyl-4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-4-ethyl-1,3-oxazol-5-yl]buta-1,3-dien-2-yl]-4-ethenyl-1,3-oxazol-2-yl]-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-[3-[5-[3-[2-[5-[5-(5-buta-1,3-dienyl-4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-4-ethyl-1,3-oxazol-5-yl]buta-1,3-dien-2-yl]-4-ethenyl-1,3-oxazol-2-yl]-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole (CID 123699954) is 2-[2-[3-[5-[3-[2-[5-[5-(5-buta-1,3-dienyl-4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-4-ethyl-1,3-oxazol-5-yl]buta-1,3-dien-2-yl]-4-ethenyl-1,3-oxazol-2-yl]-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-[3-[5-[3-[2-[5-[5-(5-buta-1,3-dienyl-4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-4-ethyl-1,3-oxazol-5-yl]buta-1,3-dien-2-yl]-4-ethenyl-1,3-oxazol-2-yl]-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-[3-[5-[3-[2-[5-[5-(5-buta-1,3-dienyl-4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-4-ethyl-1,3-oxazol-5-yl]buta-1,3-dien-2-yl]-4-ethenyl-1,3-oxazol-2-yl]-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole is C=CC=Cc1oc(-c2cncc(-c3cncc(-c4nc(CC)c(C(=C)C(=C)c5oc(-c6cccnc6-c6ncccc6-c6nc7ccccc7o6)nc5C=C)o4)c3)c2)nc1C.
What is the InChIKey of 2-[2-[3-[5-[3-[2-[5-[5-(5-buta-1,3-dienyl-4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-4-ethyl-1,3-oxazol-5-yl]buta-1,3-dien-2-yl]-4-ethenyl-1,3-oxazol-2-yl]-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole?
The InChIKey is RFVSXKOKASVLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N8O4/c1-7-10-18-40-30(6)54-46(58-40)33-22-31(24-50-26-33)32-23-34(27-51-25-32)47-55-37(8-2)44(60-47)28(4)29(5)45-38(9-3)56-49(61-45)36-16-14-21-53-43(36)42-35(15-13-20-52-42)48-57-39-17-11-12-19-41(39)59-48/h7,9-27H,1,3-5,8H2,2,6H3.
What are the key properties of 2-[2-[3-[5-[3-[2-[5-[5-(5-buta-1,3-dienyl-4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-4-ethyl-1,3-oxazol-5-yl]buta-1,3-dien-2-yl]-4-ethenyl-1,3-oxazol-2-yl]-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole?
2-[2-[3-[5-[3-[2-[5-[5-(5-buta-1,3-dienyl-4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-4-ethyl-1,3-oxazol-5-yl]buta-1,3-dien-2-yl]-4-ethenyl-1,3-oxazol-2-yl]-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole has a molecular weight of 800.88 g/mol, XLogP of 11.81, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[5-[3-[2-[5-[5-(5-buta-1,3-dienyl-4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-4-ethyl-1,3-oxazol-5-yl]buta-1,3-dien-2-yl]-4-ethenyl-1,3-oxazol-2-yl]-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole is sourced from PubChem (CID 123699954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).