N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(4-phenylmethoxyanilino)-1,3,4-oxadiazole-2-carboxamide

C28H28N6O4 — CID 59464050

IUPACN-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(4-phenylmethoxyanilino)-1,3,4-oxadiazole-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)c3nnc(Nc4ccc(OCc5ccccc5)cc4)o3)cc2)CC1
InChIInChI=1S/C28H28N6O4/c1-20(35)33-15-17-34(18-16-33)24-11-7-22(8-12-24)29-26(36)27-31-32-28(38-27)30-23-9-13-25(14-10-23)37-19-21-5-3-2-4-6-21/h2-14H,15-19H2,1H3,(H,29,36)(H,30,32)
InChIKeyWKWVYJQMXODTMF-UHFFFAOYSA-N
MW512.57 g/mol
LogP4.31
Rot. Bonds8

About N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(4-phenylmethoxyanilino)-1,3,4-oxadiazole-2-carboxamide

N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(4-phenylmethoxyanilino)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 59464050) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(4-phenylmethoxyanilino)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(4-phenylmethoxyanilino)-1,3,4-oxadiazole-2-carboxamide
PubChem CID59464050
Molecular FormulaC28H28N6O4
Molecular Weight512.57 g/mol
Exact Mass512.22
IUPAC NameN-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(4-phenylmethoxyanilino)-1,3,4-oxadiazole-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)c3nnc(Nc4ccc(OCc5ccccc5)cc4)o3)cc2)CC1
InChIInChI=1S/C28H28N6O4/c1-20(35)33-15-17-34(18-16-33)24-11-7-22(8-12-24)29-26(36)27-31-32-28(38-27)30-23-9-13-25(14-10-23)37-19-21-5-3-2-4-6-21/h2-14H,15-19H2,1H3,(H,29,36)(H,30,32)
InChIKeyWKWVYJQMXODTMF-UHFFFAOYSA-N
XLogP4.31
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(4-phenylmethoxyanilino)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(4-phenylmethoxyanilino)-1,3,4-oxadiazole-2-carboxamide (CID 59464050) is N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(4-phenylmethoxyanilino)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(4-phenylmethoxyanilino)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(4-phenylmethoxyanilino)-1,3,4-oxadiazole-2-carboxamide is CC(=O)N1CCN(c2ccc(NC(=O)c3nnc(Nc4ccc(OCc5ccccc5)cc4)o3)cc2)CC1.
What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(4-phenylmethoxyanilino)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is WKWVYJQMXODTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-20(35)33-15-17-34(18-16-33)24-11-7-22(8-12-24)29-26(36)27-31-32-28(38-27)30-23-9-13-25(14-10-23)37-19-21-5-3-2-4-6-21/h2-14H,15-19H2,1H3,(H,29,36)(H,30,32).
What are the key properties of N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(4-phenylmethoxyanilino)-1,3,4-oxadiazole-2-carboxamide?
N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(4-phenylmethoxyanilino)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 512.57 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(4-phenylmethoxyanilino)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 59464050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).