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

C23H26ClN5O2S — CID 167635282

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;methane
SMILESC.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCn4cccn4)s3)ccc12
InChIInChI=1S/C22H22ClN5O2S.CH4/c23-18-12-19(31-20(18)14-30-10-2-9-28-8-1-6-27-28)22(29)26-13-15-3-4-17-16(11-15)5-7-25-21(17)24;/h1,3-8,11-12H,2,9-10,13-14H2,(H2,24,25)(H,26,29);1H4
InChIKeyOJTJATBRLWTKOR-UHFFFAOYSA-N
MW472.01 g/mol
LogP4.90
Rot. Bonds9

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

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;methane (PubChem CID 167635282) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;methane.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;methane
PubChem CID167635282
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;methane
SMILESC.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCn4cccn4)s3)ccc12
InChIInChI=1S/C22H22ClN5O2S.CH4/c23-18-12-19(31-20(18)14-30-10-2-9-28-8-1-6-27-28)22(29)26-13-15-3-4-17-16(11-15)5-7-25-21(17)24;/h1,3-8,11-12H,2,9-10,13-14H2,(H2,24,25)(H,26,29);1H4
InChIKeyOJTJATBRLWTKOR-UHFFFAOYSA-N
XLogP4.90
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;methane?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;methane (CID 167635282) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;methane.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;methane?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;methane is C.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCn4cccn4)s3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;methane?
The InChIKey is OJTJATBRLWTKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S.CH4/c23-18-12-19(31-20(18)14-30-10-2-9-28-8-1-6-27-28)22(29)26-13-15-3-4-17-16(11-15)5-7-25-21(17)24;/h1,3-8,11-12H,2,9-10,13-14H2,(H2,24,25)(H,26,29);1H4.
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;methane?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;methane has a molecular weight of 472.01 g/mol, XLogP of 4.90, 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-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;methane is sourced from PubChem (CID 167635282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).