2-[(4-benzylpiperazin-1-yl)methyl]-4,5-diphenyl-1,3-oxazole

C27H27N3O — CID 126495275

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-4,5-diphenyl-1,3-oxazole
SMILESc1ccc(CN2CCN(Cc3nc(-c4ccccc4)c(-c4ccccc4)o3)CC2)cc1
InChIInChI=1S/C27H27N3O/c1-4-10-22(11-5-1)20-29-16-18-30(19-17-29)21-25-28-26(23-12-6-2-7-13-23)27(31-25)24-14-8-3-9-15-24/h1-15H,16-21H2
InChIKeyKKDXQHKHCFYPIP-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.33
Rot. Bonds6

About 2-[(4-benzylpiperazin-1-yl)methyl]-4,5-diphenyl-1,3-oxazole

2-[(4-benzylpiperazin-1-yl)methyl]-4,5-diphenyl-1,3-oxazole (PubChem CID 126495275) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-4,5-diphenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-4,5-diphenyl-1,3-oxazole
PubChem CID126495275
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-4,5-diphenyl-1,3-oxazole
SMILESc1ccc(CN2CCN(Cc3nc(-c4ccccc4)c(-c4ccccc4)o3)CC2)cc1
InChIInChI=1S/C27H27N3O/c1-4-10-22(11-5-1)20-29-16-18-30(19-17-29)21-25-28-26(23-12-6-2-7-13-23)27(31-25)24-14-8-3-9-15-24/h1-15H,16-21H2
InChIKeyKKDXQHKHCFYPIP-UHFFFAOYSA-N
XLogP5.33
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-4,5-diphenyl-1,3-oxazole?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-4,5-diphenyl-1,3-oxazole (CID 126495275) is 2-[(4-benzylpiperazin-1-yl)methyl]-4,5-diphenyl-1,3-oxazole.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-4,5-diphenyl-1,3-oxazole?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-4,5-diphenyl-1,3-oxazole is c1ccc(CN2CCN(Cc3nc(-c4ccccc4)c(-c4ccccc4)o3)CC2)cc1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-4,5-diphenyl-1,3-oxazole?
The InChIKey is KKDXQHKHCFYPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O/c1-4-10-22(11-5-1)20-29-16-18-30(19-17-29)21-25-28-26(23-12-6-2-7-13-23)27(31-25)24-14-8-3-9-15-24/h1-15H,16-21H2.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-4,5-diphenyl-1,3-oxazole?
2-[(4-benzylpiperazin-1-yl)methyl]-4,5-diphenyl-1,3-oxazole has a molecular weight of 409.53 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-4,5-diphenyl-1,3-oxazole is sourced from PubChem (CID 126495275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).