N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]propane-1,3-diamine

C23H21ClFN3S — CID 118728624

IUPACN'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]propane-1,3-diamine
SMILESFc1ccc(-c2ccc(CNCCCNc3ccnc4cc(Cl)ccc34)s2)cc1
InChIInChI=1S/C23H21ClFN3S/c24-17-4-8-20-21(10-13-28-22(20)14-17)27-12-1-11-26-15-19-7-9-23(29-19)16-2-5-18(25)6-3-16/h2-10,13-14,26H,1,11-12,15H2,(H,27,28)
InChIKeyYXVPONIUZNSTAR-UHFFFAOYSA-N
MW425.96 g/mol
LogP6.35
Rot. Bonds8

About N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]propane-1,3-diamine

N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]propane-1,3-diamine (PubChem CID 118728624) has the molecular formula C23H21ClFN3S and a molecular weight of 425.96 g/mol. Its IUPAC name is N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]propane-1,3-diamine
PubChem CID118728624
Molecular FormulaC23H21ClFN3S
Molecular Weight425.96 g/mol
Exact Mass425.11
IUPAC NameN'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]propane-1,3-diamine
SMILESFc1ccc(-c2ccc(CNCCCNc3ccnc4cc(Cl)ccc34)s2)cc1
InChIInChI=1S/C23H21ClFN3S/c24-17-4-8-20-21(10-13-28-22(20)14-17)27-12-1-11-26-15-19-7-9-23(29-19)16-2-5-18(25)6-3-16/h2-10,13-14,26H,1,11-12,15H2,(H,27,28)
InChIKeyYXVPONIUZNSTAR-UHFFFAOYSA-N
XLogP6.35
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 56.35
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]propane-1,3-diamine?
The IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]propane-1,3-diamine (CID 118728624) is N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]propane-1,3-diamine.
What is the SMILES notation for N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]propane-1,3-diamine?
The canonical SMILES for N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]propane-1,3-diamine is Fc1ccc(-c2ccc(CNCCCNc3ccnc4cc(Cl)ccc34)s2)cc1.
What is the InChIKey of N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]propane-1,3-diamine?
The InChIKey is YXVPONIUZNSTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3S/c24-17-4-8-20-21(10-13-28-22(20)14-17)27-12-1-11-26-15-19-7-9-23(29-19)16-2-5-18(25)6-3-16/h2-10,13-14,26H,1,11-12,15H2,(H,27,28).
What are the key properties of N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]propane-1,3-diamine?
N'-(7-chloroquinolin-4-yl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]propane-1,3-diamine has a molecular weight of 425.96 g/mol, XLogP of 6.35, 8 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]propane-1,3-diamine is sourced from PubChem (CID 118728624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).