5-cyano-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-piperidin-1-ylphenyl]furan-2-carboxamide

C23H29N5O2 — CID 11395681

IUPAC5-cyano-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-piperidin-1-ylphenyl]furan-2-carboxamide
SMILESCN1CCN(Cc2ccc(N3CCCCC3)c(NC(=O)c3ccc(C#N)o3)c2)CC1
InChIInChI=1S/C23H29N5O2/c1-26-11-13-27(14-12-26)17-18-5-7-21(28-9-3-2-4-10-28)20(15-18)25-23(29)22-8-6-19(16-24)30-22/h5-8,15H,2-4,9-14,17H2,1H3,(H,25,29)
InChIKeyCBUPZNJHZPSIBR-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.14
Rot. Bonds5

About 5-cyano-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-piperidin-1-ylphenyl]furan-2-carboxamide

5-cyano-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-piperidin-1-ylphenyl]furan-2-carboxamide (PubChem CID 11395681) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 5-cyano-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-piperidin-1-ylphenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-piperidin-1-ylphenyl]furan-2-carboxamide
PubChem CID11395681
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name5-cyano-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-piperidin-1-ylphenyl]furan-2-carboxamide
SMILESCN1CCN(Cc2ccc(N3CCCCC3)c(NC(=O)c3ccc(C#N)o3)c2)CC1
InChIInChI=1S/C23H29N5O2/c1-26-11-13-27(14-12-26)17-18-5-7-21(28-9-3-2-4-10-28)20(15-18)25-23(29)22-8-6-19(16-24)30-22/h5-8,15H,2-4,9-14,17H2,1H3,(H,25,29)
InChIKeyCBUPZNJHZPSIBR-UHFFFAOYSA-N
XLogP3.14
TPSA75.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-piperidin-1-ylphenyl]furan-2-carboxamide?
The IUPAC name of 5-cyano-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-piperidin-1-ylphenyl]furan-2-carboxamide (CID 11395681) is 5-cyano-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-piperidin-1-ylphenyl]furan-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-piperidin-1-ylphenyl]furan-2-carboxamide?
The canonical SMILES for 5-cyano-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-piperidin-1-ylphenyl]furan-2-carboxamide is CN1CCN(Cc2ccc(N3CCCCC3)c(NC(=O)c3ccc(C#N)o3)c2)CC1.
What is the InChIKey of 5-cyano-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-piperidin-1-ylphenyl]furan-2-carboxamide?
The InChIKey is CBUPZNJHZPSIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-26-11-13-27(14-12-26)17-18-5-7-21(28-9-3-2-4-10-28)20(15-18)25-23(29)22-8-6-19(16-24)30-22/h5-8,15H,2-4,9-14,17H2,1H3,(H,25,29).
What are the key properties of 5-cyano-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-piperidin-1-ylphenyl]furan-2-carboxamide?
5-cyano-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-piperidin-1-ylphenyl]furan-2-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-piperidin-1-ylphenyl]furan-2-carboxamide is sourced from PubChem (CID 11395681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).