N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide

C24H23ClN4O2S — CID 165154188

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCc4ccncc4)s3)ccc12
InChIInChI=1S/C24H23ClN4O2S/c25-20-13-21(32-22(20)15-31-11-1-2-16-5-8-27-9-6-16)24(30)29-14-17-3-4-19-18(12-17)7-10-28-23(19)26/h3-10,12-13H,1-2,11,14-15H2,(H2,26,28)(H,29,30)
InChIKeyNNAYIWYQZFXUCB-UHFFFAOYSA-N
MW466.99 g/mol
LogP5.01
Rot. Bonds9

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide (PubChem CID 165154188) has the molecular formula C24H23ClN4O2S and a molecular weight of 466.99 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide
PubChem CID165154188
Molecular FormulaC24H23ClN4O2S
Molecular Weight466.99 g/mol
Exact Mass466.12
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCc4ccncc4)s3)ccc12
InChIInChI=1S/C24H23ClN4O2S/c25-20-13-21(32-22(20)15-31-11-1-2-16-5-8-27-9-6-16)24(30)29-14-17-3-4-19-18(12-17)7-10-28-23(19)26/h3-10,12-13H,1-2,11,14-15H2,(H2,26,28)(H,29,30)
InChIKeyNNAYIWYQZFXUCB-UHFFFAOYSA-N
XLogP5.01
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.99
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide (CID 165154188) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide is Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCc4ccncc4)s3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide?
The InChIKey is NNAYIWYQZFXUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S/c25-20-13-21(32-22(20)15-31-11-1-2-16-5-8-27-9-6-16)24(30)29-14-17-3-4-19-18(12-17)7-10-28-23(19)26/h3-10,12-13H,1-2,11,14-15H2,(H2,26,28)(H,29,30).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide has a molecular weight of 466.99 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide is sourced from PubChem (CID 165154188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).