2-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-[2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole

C36H38N4O2 — CID 70697128

IUPAC2-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-[2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
SMILESc1cc(-c2cnc(-c3cccc(CN4CCCCC4)c3)o2)cc(-c2cnc(-c3cccc(CN4CCCCC4)c3)o2)c1
InChIInChI=1S/C36H38N4O2/c1-3-16-39(17-4-1)25-27-10-7-14-31(20-27)35-37-23-33(41-35)29-12-9-13-30(22-29)34-24-38-36(42-34)32-15-8-11-28(21-32)26-40-18-5-2-6-19-40/h7-15,20-24H,1-6,16-19,25-26H2
InChIKeyVGSUNQSLUCIVTR-UHFFFAOYSA-N
MW558.73 g/mol
LogP8.30
Rot. Bonds8

About 2-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-[2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole

2-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-[2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole (PubChem CID 70697128) has the molecular formula C36H38N4O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 2-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-[2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-[2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
PubChem CID70697128
Molecular FormulaC36H38N4O2
Molecular Weight558.73 g/mol
Exact Mass558.30
IUPAC Name2-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-[2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
SMILESc1cc(-c2cnc(-c3cccc(CN4CCCCC4)c3)o2)cc(-c2cnc(-c3cccc(CN4CCCCC4)c3)o2)c1
InChIInChI=1S/C36H38N4O2/c1-3-16-39(17-4-1)25-27-10-7-14-31(20-27)35-37-23-33(41-35)29-12-9-13-30(22-29)34-24-38-36(42-34)32-15-8-11-28(21-32)26-40-18-5-2-6-19-40/h7-15,20-24H,1-6,16-19,25-26H2
InChIKeyVGSUNQSLUCIVTR-UHFFFAOYSA-N
XLogP8.30
TPSA58.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-[2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
The IUPAC name of 2-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-[2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole (CID 70697128) is 2-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-[2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-[2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 2-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-[2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole is c1cc(-c2cnc(-c3cccc(CN4CCCCC4)c3)o2)cc(-c2cnc(-c3cccc(CN4CCCCC4)c3)o2)c1.
What is the InChIKey of 2-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-[2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
The InChIKey is VGSUNQSLUCIVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O2/c1-3-16-39(17-4-1)25-27-10-7-14-31(20-27)35-37-23-33(41-35)29-12-9-13-30(22-29)34-24-38-36(42-34)32-15-8-11-28(21-32)26-40-18-5-2-6-19-40/h7-15,20-24H,1-6,16-19,25-26H2.
What are the key properties of 2-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-[2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
2-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-[2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole has a molecular weight of 558.73 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-[2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 70697128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).