N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethane-1,2-diamine

C22H19ClFN3S — CID 118728623

IUPACN'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethane-1,2-diamine
SMILESFc1ccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)cc1
InChIInChI=1S/C22H19ClFN3S/c23-16-3-7-19-20(9-10-26-21(19)13-16)27-12-11-25-14-18-6-8-22(28-18)15-1-4-17(24)5-2-15/h1-10,13,25H,11-12,14H2,(H,26,27)
InChIKeyGZKUUQRZEMFLII-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.96
Rot. Bonds7

About N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethane-1,2-diamine

N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethane-1,2-diamine (PubChem CID 118728623) has the molecular formula C22H19ClFN3S and a molecular weight of 411.93 g/mol. Its IUPAC name is N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethane-1,2-diamine
PubChem CID118728623
Molecular FormulaC22H19ClFN3S
Molecular Weight411.93 g/mol
Exact Mass411.10
IUPAC NameN'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethane-1,2-diamine
SMILESFc1ccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)cc1
InChIInChI=1S/C22H19ClFN3S/c23-16-3-7-19-20(9-10-26-21(19)13-16)27-12-11-25-14-18-6-8-22(28-18)15-1-4-17(24)5-2-15/h1-10,13,25H,11-12,14H2,(H,26,27)
InChIKeyGZKUUQRZEMFLII-UHFFFAOYSA-N
XLogP5.96
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethane-1,2-diamine (CID 118728623) is N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethane-1,2-diamine is Fc1ccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)cc1.
What is the InChIKey of N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethane-1,2-diamine?
The InChIKey is GZKUUQRZEMFLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3S/c23-16-3-7-19-20(9-10-26-21(19)13-16)27-12-11-25-14-18-6-8-22(28-18)15-1-4-17(24)5-2-15/h1-10,13,25H,11-12,14H2,(H,26,27).
What are the key properties of N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethane-1,2-diamine?
N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethane-1,2-diamine has a molecular weight of 411.93 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 118728623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).