N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide

C21H23N3OS — CID 2738563

IUPACN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide
SMILESCN1CCN(c2ccc(CNC(=O)c3csc4ccccc34)cc2)CC1
InChIInChI=1S/C21H23N3OS/c1-23-10-12-24(13-11-23)17-8-6-16(7-9-17)14-22-21(25)19-15-26-20-5-3-2-4-18(19)20/h2-9,15H,10-14H2,1H3,(H,22,25)
InChIKeyGUAGSUJVKKJORF-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.58
Rot. Bonds4

About N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide

N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide (PubChem CID 2738563) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide
PubChem CID2738563
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide
SMILESCN1CCN(c2ccc(CNC(=O)c3csc4ccccc34)cc2)CC1
InChIInChI=1S/C21H23N3OS/c1-23-10-12-24(13-11-23)17-8-6-16(7-9-17)14-22-21(25)19-15-26-20-5-3-2-4-18(19)20/h2-9,15H,10-14H2,1H3,(H,22,25)
InChIKeyGUAGSUJVKKJORF-UHFFFAOYSA-N
XLogP3.58
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide (CID 2738563) is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide is CN1CCN(c2ccc(CNC(=O)c3csc4ccccc34)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide?
The InChIKey is GUAGSUJVKKJORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-23-10-12-24(13-11-23)17-8-6-16(7-9-17)14-22-21(25)19-15-26-20-5-3-2-4-18(19)20/h2-9,15H,10-14H2,1H3,(H,22,25).
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide?
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2738563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).