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

C24H23ClFN3S — CID 118728639

IUPACN-(7-chloroquinolin-4-yl)-N'-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H23ClFN3S/c1-29(16-20-8-10-24(30-20)17-3-6-19(26)7-4-17)14-2-12-27-22-11-13-28-23-15-18(25)5-9-21(22)23/h3-11,13,15H,2,12,14,16H2,1H3,(H,27,28)
InChIKeyPQMFAGVQOJEGCC-UHFFFAOYSA-N
MW439.99 g/mol
LogP6.69
Rot. Bonds8

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

N-(7-chloroquinolin-4-yl)-N'-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-N'-methylpropane-1,3-diamine (PubChem CID 118728639) has the molecular formula C24H23ClFN3S and a molecular weight of 439.99 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-N'-methylpropane-1,3-diamine
PubChem CID118728639
Molecular FormulaC24H23ClFN3S
Molecular Weight439.99 g/mol
Exact Mass439.13
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H23ClFN3S/c1-29(16-20-8-10-24(30-20)17-3-6-19(26)7-4-17)14-2-12-27-22-11-13-28-23-15-18(25)5-9-21(22)23/h3-11,13,15H,2,12,14,16H2,1H3,(H,27,28)
InChIKeyPQMFAGVQOJEGCC-UHFFFAOYSA-N
XLogP6.69
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 56.69
H-Bond Donors ≤ 51
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]-N'-methylpropane-1,3-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-N'-methylpropane-1,3-diamine (CID 118728639) is N-(7-chloroquinolin-4-yl)-N'-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-N'-methylpropane-1,3-diamine is CN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-N'-methylpropane-1,3-diamine?
The InChIKey is PQMFAGVQOJEGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3S/c1-29(16-20-8-10-24(30-20)17-3-6-19(26)7-4-17)14-2-12-27-22-11-13-28-23-15-18(25)5-9-21(22)23/h3-11,13,15H,2,12,14,16H2,1H3,(H,27,28).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-N'-methylpropane-1,3-diamine?
N-(7-chloroquinolin-4-yl)-N'-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-N'-methylpropane-1,3-diamine has a molecular weight of 439.99 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 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]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 118728639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).