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

C24H29ClN4O2S — CID 165154154

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCN4CCCCC4)s3)ccc12
InChIInChI=1S/C24H29ClN4O2S/c25-20-14-21(32-22(20)16-31-12-4-11-29-9-2-1-3-10-29)24(30)28-15-17-5-6-19-18(13-17)7-8-27-23(19)26/h5-8,13-14H,1-4,9-12,15-16H2,(H2,26,27)(H,28,30)
InChIKeyLGHQDVRJOCIDAE-UHFFFAOYSA-N
MW473.04 g/mol
LogP4.85
Rot. Bonds9

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

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide (PubChem CID 165154154) has the molecular formula C24H29ClN4O2S and a molecular weight of 473.04 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide
PubChem CID165154154
Molecular FormulaC24H29ClN4O2S
Molecular Weight473.04 g/mol
Exact Mass472.17
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCN4CCCCC4)s3)ccc12
InChIInChI=1S/C24H29ClN4O2S/c25-20-14-21(32-22(20)16-31-12-4-11-29-9-2-1-3-10-29)24(30)28-15-17-5-6-19-18(13-17)7-8-27-23(19)26/h5-8,13-14H,1-4,9-12,15-16H2,(H2,26,27)(H,28,30)
InChIKeyLGHQDVRJOCIDAE-UHFFFAOYSA-N
XLogP4.85
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.04
LogP ≤ 54.85
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-piperidin-1-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-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide (CID 165154154) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide is Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCN4CCCCC4)s3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide?
The InChIKey is LGHQDVRJOCIDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2S/c25-20-14-21(32-22(20)16-31-12-4-11-29-9-2-1-3-10-29)24(30)28-15-17-5-6-19-18(13-17)7-8-27-23(19)26/h5-8,13-14H,1-4,9-12,15-16H2,(H2,26,27)(H,28,30).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide has a molecular weight of 473.04 g/mol, XLogP of 4.85, 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-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide is sourced from PubChem (CID 165154154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).