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

C24H23ClFN3S — CID 118728638

IUPACN-(7-chloroquinolin-4-yl)-N'-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethyl]propane-1,3-diamine
SMILESCC(NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H23ClFN3S/c1-16(23-9-10-24(30-23)17-3-6-19(26)7-4-17)27-12-2-13-28-21-11-14-29-22-15-18(25)5-8-20(21)22/h3-11,14-16,27H,2,12-13H2,1H3,(H,28,29)
InChIKeyRZYRMPTXTXMOGF-UHFFFAOYSA-N
MW439.99 g/mol
LogP6.91
Rot. Bonds8

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

N-(7-chloroquinolin-4-yl)-N'-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethyl]propane-1,3-diamine (PubChem CID 118728638) has the molecular formula C24H23ClFN3S and a molecular weight of 439.99 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethyl]propane-1,3-diamine
PubChem CID118728638
Molecular FormulaC24H23ClFN3S
Molecular Weight439.99 g/mol
Exact Mass439.13
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethyl]propane-1,3-diamine
SMILESCC(NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H23ClFN3S/c1-16(23-9-10-24(30-23)17-3-6-19(26)7-4-17)27-12-2-13-28-21-11-14-29-22-15-18(25)5-8-20(21)22/h3-11,14-16,27H,2,12-13H2,1H3,(H,28,29)
InChIKeyRZYRMPTXTXMOGF-UHFFFAOYSA-N
XLogP6.91
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 56.91
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'-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethyl]propane-1,3-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethyl]propane-1,3-diamine (CID 118728638) is N-(7-chloroquinolin-4-yl)-N'-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethyl]propane-1,3-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethyl]propane-1,3-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethyl]propane-1,3-diamine is CC(NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethyl]propane-1,3-diamine?
The InChIKey is RZYRMPTXTXMOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3S/c1-16(23-9-10-24(30-23)17-3-6-19(26)7-4-17)27-12-2-13-28-21-11-14-29-22-15-18(25)5-8-20(21)22/h3-11,14-16,27H,2,12-13H2,1H3,(H,28,29).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethyl]propane-1,3-diamine?
N-(7-chloroquinolin-4-yl)-N'-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethyl]propane-1,3-diamine has a molecular weight of 439.99 g/mol, XLogP of 6.91, 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'-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethyl]propane-1,3-diamine is sourced from PubChem (CID 118728638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).