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

C24H23ClFN3S — CID 118728640

IUPAC1-N-(7-chloroquinolin-4-yl)-3-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]butane-1,3-diamine
SMILESCC(CCNc1ccnc2cc(Cl)ccc12)NCc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H23ClFN3S/c1-16(10-12-27-22-11-13-28-23-14-18(25)4-8-21(22)23)29-15-20-7-9-24(30-20)17-2-5-19(26)6-3-17/h2-9,11,13-14,16,29H,10,12,15H2,1H3,(H,27,28)
InChIKeyCYWSNYXXCUWQDJ-UHFFFAOYSA-N
MW439.99 g/mol
LogP6.74
Rot. Bonds8

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

1-N-(7-chloroquinolin-4-yl)-3-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]butane-1,3-diamine (PubChem CID 118728640) has the molecular formula C24H23ClFN3S and a molecular weight of 439.99 g/mol. Its IUPAC name is 1-N-(7-chloroquinolin-4-yl)-3-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N-(7-chloroquinolin-4-yl)-3-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]butane-1,3-diamine
PubChem CID118728640
Molecular FormulaC24H23ClFN3S
Molecular Weight439.99 g/mol
Exact Mass439.13
IUPAC Name1-N-(7-chloroquinolin-4-yl)-3-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]butane-1,3-diamine
SMILESCC(CCNc1ccnc2cc(Cl)ccc12)NCc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H23ClFN3S/c1-16(10-12-27-22-11-13-28-23-14-18(25)4-8-21(22)23)29-15-20-7-9-24(30-20)17-2-5-19(26)6-3-17/h2-9,11,13-14,16,29H,10,12,15H2,1H3,(H,27,28)
InChIKeyCYWSNYXXCUWQDJ-UHFFFAOYSA-N
XLogP6.74
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 ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(7-chloroquinolin-4-yl)-3-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]butane-1,3-diamine?
The IUPAC name of 1-N-(7-chloroquinolin-4-yl)-3-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]butane-1,3-diamine (CID 118728640) is 1-N-(7-chloroquinolin-4-yl)-3-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]butane-1,3-diamine.
What is the SMILES notation for 1-N-(7-chloroquinolin-4-yl)-3-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]butane-1,3-diamine?
The canonical SMILES for 1-N-(7-chloroquinolin-4-yl)-3-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]butane-1,3-diamine is CC(CCNc1ccnc2cc(Cl)ccc12)NCc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 1-N-(7-chloroquinolin-4-yl)-3-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]butane-1,3-diamine?
The InChIKey is CYWSNYXXCUWQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3S/c1-16(10-12-27-22-11-13-28-23-14-18(25)4-8-21(22)23)29-15-20-7-9-24(30-20)17-2-5-19(26)6-3-17/h2-9,11,13-14,16,29H,10,12,15H2,1H3,(H,27,28).
What are the key properties of 1-N-(7-chloroquinolin-4-yl)-3-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]butane-1,3-diamine?
1-N-(7-chloroquinolin-4-yl)-3-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]butane-1,3-diamine has a molecular weight of 439.99 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(7-chloroquinolin-4-yl)-3-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]butane-1,3-diamine is sourced from PubChem (CID 118728640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).