N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide

C25H27N5O2 — CID 46942483

IUPACN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide
SMILESCN1CCN(c2ccc(CNC(=O)c3ccc(-c4cnn(C)c4)c4ccoc34)cc2)CC1
InChIInChI=1S/C25H27N5O2/c1-28-10-12-30(13-11-28)20-5-3-18(4-6-20)15-26-25(31)23-8-7-21(19-16-27-29(2)17-19)22-9-14-32-24(22)23/h3-9,14,16-17H,10-13,15H2,1-2H3,(H,26,31)
InChIKeyAPQBEOIYFVLRJI-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.52
Rot. Bonds5

About N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide

N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide (PubChem CID 46942483) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide
PubChem CID46942483
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide
SMILESCN1CCN(c2ccc(CNC(=O)c3ccc(-c4cnn(C)c4)c4ccoc34)cc2)CC1
InChIInChI=1S/C25H27N5O2/c1-28-10-12-30(13-11-28)20-5-3-18(4-6-20)15-26-25(31)23-8-7-21(19-16-27-29(2)17-19)22-9-14-32-24(22)23/h3-9,14,16-17H,10-13,15H2,1-2H3,(H,26,31)
InChIKeyAPQBEOIYFVLRJI-UHFFFAOYSA-N
XLogP3.52
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide (CID 46942483) is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide is CN1CCN(c2ccc(CNC(=O)c3ccc(-c4cnn(C)c4)c4ccoc34)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide?
The InChIKey is APQBEOIYFVLRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-28-10-12-30(13-11-28)20-5-3-18(4-6-20)15-26-25(31)23-8-7-21(19-16-27-29(2)17-19)22-9-14-32-24(22)23/h3-9,14,16-17H,10-13,15H2,1-2H3,(H,26,31).
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide?
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide is sourced from PubChem (CID 46942483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).