N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;methane

C24H28ClN5O2S — CID 167640029

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;methane
SMILESC.Cn1cc(CCCOCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)cn1
InChIInChI=1S/C23H24ClN5O2S.CH4/c1-29-13-16(12-28-29)3-2-8-31-14-21-19(24)10-20(32-21)23(30)27-11-15-4-5-18-17(9-15)6-7-26-22(18)25;/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3,(H2,25,26)(H,27,30);1H4
InChIKeyPASHCBOBIOYIEK-UHFFFAOYSA-N
MW486.04 g/mol
LogP4.98
Rot. Bonds9

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;methane

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;methane (PubChem CID 167640029) has the molecular formula C24H28ClN5O2S and a molecular weight of 486.04 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;methane.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;methane
PubChem CID167640029
Molecular FormulaC24H28ClN5O2S
Molecular Weight486.04 g/mol
Exact Mass485.17
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;methane
SMILESC.Cn1cc(CCCOCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)cn1
InChIInChI=1S/C23H24ClN5O2S.CH4/c1-29-13-16(12-28-29)3-2-8-31-14-21-19(24)10-20(32-21)23(30)27-11-15-4-5-18-17(9-15)6-7-26-22(18)25;/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3,(H2,25,26)(H,27,30);1H4
InChIKeyPASHCBOBIOYIEK-UHFFFAOYSA-N
XLogP4.98
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 54.98
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-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;methane 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-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;methane?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;methane (CID 167640029) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;methane.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;methane?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;methane is C.Cn1cc(CCCOCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)cn1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;methane?
The InChIKey is PASHCBOBIOYIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2S.CH4/c1-29-13-16(12-28-29)3-2-8-31-14-21-19(24)10-20(32-21)23(30)27-11-15-4-5-18-17(9-15)6-7-26-22(18)25;/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3,(H2,25,26)(H,27,30);1H4.
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;methane?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;methane has a molecular weight of 486.04 g/mol, XLogP of 4.98, 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-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;methane is sourced from PubChem (CID 167640029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).