N-(isoquinolin-7-ylmethyl)-1-(4-thiomorpholin-4-ylphenyl)methanamine

C21H23N3S — CID 166268997

IUPACN-(isoquinolin-7-ylmethyl)-1-(4-thiomorpholin-4-ylphenyl)methanamine
SMILESc1cc2ccc(CNCc3ccc(N4CCSCC4)cc3)cc2cn1
InChIInChI=1S/C21H23N3S/c1-4-19-7-8-22-16-20(19)13-18(1)15-23-14-17-2-5-21(6-3-17)24-9-11-25-12-10-24/h1-8,13,16,23H,9-12,14-15H2
InChIKeyGIYZAOCPXOAYCT-UHFFFAOYSA-N
MW349.50 g/mol
LogP4.08
Rot. Bonds5

About N-(isoquinolin-7-ylmethyl)-1-(4-thiomorpholin-4-ylphenyl)methanamine

N-(isoquinolin-7-ylmethyl)-1-(4-thiomorpholin-4-ylphenyl)methanamine (PubChem CID 166268997) has the molecular formula C21H23N3S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-(isoquinolin-7-ylmethyl)-1-(4-thiomorpholin-4-ylphenyl)methanamine.

Molecular Properties

Compound NameN-(isoquinolin-7-ylmethyl)-1-(4-thiomorpholin-4-ylphenyl)methanamine
PubChem CID166268997
Molecular FormulaC21H23N3S
Molecular Weight349.50 g/mol
Exact Mass349.16
IUPAC NameN-(isoquinolin-7-ylmethyl)-1-(4-thiomorpholin-4-ylphenyl)methanamine
SMILESc1cc2ccc(CNCc3ccc(N4CCSCC4)cc3)cc2cn1
InChIInChI=1S/C21H23N3S/c1-4-19-7-8-22-16-20(19)13-18(1)15-23-14-17-2-5-21(6-3-17)24-9-11-25-12-10-24/h1-8,13,16,23H,9-12,14-15H2
InChIKeyGIYZAOCPXOAYCT-UHFFFAOYSA-N
XLogP4.08
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-7-ylmethyl)-1-(4-thiomorpholin-4-ylphenyl)methanamine?
The IUPAC name of N-(isoquinolin-7-ylmethyl)-1-(4-thiomorpholin-4-ylphenyl)methanamine (CID 166268997) is N-(isoquinolin-7-ylmethyl)-1-(4-thiomorpholin-4-ylphenyl)methanamine.
What is the SMILES notation for N-(isoquinolin-7-ylmethyl)-1-(4-thiomorpholin-4-ylphenyl)methanamine?
The canonical SMILES for N-(isoquinolin-7-ylmethyl)-1-(4-thiomorpholin-4-ylphenyl)methanamine is c1cc2ccc(CNCc3ccc(N4CCSCC4)cc3)cc2cn1.
What is the InChIKey of N-(isoquinolin-7-ylmethyl)-1-(4-thiomorpholin-4-ylphenyl)methanamine?
The InChIKey is GIYZAOCPXOAYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3S/c1-4-19-7-8-22-16-20(19)13-18(1)15-23-14-17-2-5-21(6-3-17)24-9-11-25-12-10-24/h1-8,13,16,23H,9-12,14-15H2.
What are the key properties of N-(isoquinolin-7-ylmethyl)-1-(4-thiomorpholin-4-ylphenyl)methanamine?
N-(isoquinolin-7-ylmethyl)-1-(4-thiomorpholin-4-ylphenyl)methanamine has a molecular weight of 349.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-7-ylmethyl)-1-(4-thiomorpholin-4-ylphenyl)methanamine is sourced from PubChem (CID 166268997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).