5-(4-cyanophenyl)-N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide

C34H31N5O3 — CID 57391323

IUPAC5-(4-cyanophenyl)-N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide
SMILESCc1noc(C)c1-c1ccccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C34H31N5O3/c1-23-33(24(2)42-37-23)30-6-4-3-5-27(30)22-39(29-13-11-28(12-14-29)38-19-17-36-18-20-38)34(40)32-16-15-31(41-32)26-9-7-25(21-35)8-10-26/h3-16,36H,17-20,22H2,1-2H3
InChIKeyAKSBJSCHRGVNRM-UHFFFAOYSA-N
MW557.65 g/mol
LogP6.35
Rot. Bonds7

About 5-(4-cyanophenyl)-N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide

5-(4-cyanophenyl)-N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide (PubChem CID 57391323) has the molecular formula C34H31N5O3 and a molecular weight of 557.65 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-cyanophenyl)-N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide
PubChem CID57391323
Molecular FormulaC34H31N5O3
Molecular Weight557.65 g/mol
Exact Mass557.24
IUPAC Name5-(4-cyanophenyl)-N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide
SMILESCc1noc(C)c1-c1ccccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C34H31N5O3/c1-23-33(24(2)42-37-23)30-6-4-3-5-27(30)22-39(29-13-11-28(12-14-29)38-19-17-36-18-20-38)34(40)32-16-15-31(41-32)26-9-7-25(21-35)8-10-26/h3-16,36H,17-20,22H2,1-2H3
InChIKeyAKSBJSCHRGVNRM-UHFFFAOYSA-N
XLogP6.35
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-(4-cyanophenyl)-N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide?
The IUPAC name of 5-(4-cyanophenyl)-N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide (CID 57391323) is 5-(4-cyanophenyl)-N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide.
What is the SMILES notation for 5-(4-cyanophenyl)-N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide?
The canonical SMILES for 5-(4-cyanophenyl)-N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide is Cc1noc(C)c1-c1ccccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of 5-(4-cyanophenyl)-N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide?
The InChIKey is AKSBJSCHRGVNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O3/c1-23-33(24(2)42-37-23)30-6-4-3-5-27(30)22-39(29-13-11-28(12-14-29)38-19-17-36-18-20-38)34(40)32-16-15-31(41-32)26-9-7-25(21-35)8-10-26/h3-16,36H,17-20,22H2,1-2H3.
What are the key properties of 5-(4-cyanophenyl)-N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide?
5-(4-cyanophenyl)-N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide has a molecular weight of 557.65 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide is sourced from PubChem (CID 57391323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).