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

C23H27ClN4O3S — CID 165154177

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCN4CCOCC4)s3)ccc12
InChIInChI=1S/C23H27ClN4O3S/c24-19-13-20(32-21(19)15-31-9-1-6-28-7-10-30-11-8-28)23(29)27-14-16-2-3-18-17(12-16)4-5-26-22(18)25/h2-5,12-13H,1,6-11,14-15H2,(H2,25,26)(H,27,29)
InChIKeyASMGKGIJKWYNTQ-UHFFFAOYSA-N
MW475.01 g/mol
LogP3.70
Rot. Bonds9

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

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide (PubChem CID 165154177) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide
PubChem CID165154177
Molecular FormulaC23H27ClN4O3S
Molecular Weight475.01 g/mol
Exact Mass474.15
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCN4CCOCC4)s3)ccc12
InChIInChI=1S/C23H27ClN4O3S/c24-19-13-20(32-21(19)15-31-9-1-6-28-7-10-30-11-8-28)23(29)27-14-16-2-3-18-17(12-16)4-5-26-22(18)25/h2-5,12-13H,1,6-11,14-15H2,(H2,25,26)(H,27,29)
InChIKeyASMGKGIJKWYNTQ-UHFFFAOYSA-N
XLogP3.70
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-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-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide (CID 165154177) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide is Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCN4CCOCC4)s3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide?
The InChIKey is ASMGKGIJKWYNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c24-19-13-20(32-21(19)15-31-9-1-6-28-7-10-30-11-8-28)23(29)27-14-16-2-3-18-17(12-16)4-5-26-22(18)25/h2-5,12-13H,1,6-11,14-15H2,(H2,25,26)(H,27,29).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide has a molecular weight of 475.01 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide is sourced from PubChem (CID 165154177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).