N-[4-[5-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]thiophen-2-yl]phenyl]acetamide

C25H25ClN4OS — CID 118728617

IUPACN-[4-[5-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]thiophen-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc(CNCCCNc3ccnc4cc(Cl)ccc34)s2)cc1
InChIInChI=1S/C25H25ClN4OS/c1-17(31)30-20-6-3-18(4-7-20)25-10-8-21(32-25)16-27-12-2-13-28-23-11-14-29-24-15-19(26)5-9-22(23)24/h3-11,14-15,27H,2,12-13,16H2,1H3,(H,28,29)(H,30,31)
InChIKeyAYLVKUFYXINPSD-UHFFFAOYSA-N
MW465.02 g/mol
LogP6.17
Rot. Bonds9

About N-[4-[5-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]thiophen-2-yl]phenyl]acetamide

N-[4-[5-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]thiophen-2-yl]phenyl]acetamide (PubChem CID 118728617) has the molecular formula C25H25ClN4OS and a molecular weight of 465.02 g/mol. Its IUPAC name is N-[4-[5-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]thiophen-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]thiophen-2-yl]phenyl]acetamide
PubChem CID118728617
Molecular FormulaC25H25ClN4OS
Molecular Weight465.02 g/mol
Exact Mass464.14
IUPAC NameN-[4-[5-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]thiophen-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc(CNCCCNc3ccnc4cc(Cl)ccc34)s2)cc1
InChIInChI=1S/C25H25ClN4OS/c1-17(31)30-20-6-3-18(4-7-20)25-10-8-21(32-25)16-27-12-2-13-28-23-11-14-29-24-15-19(26)5-9-22(23)24/h3-11,14-15,27H,2,12-13,16H2,1H3,(H,28,29)(H,30,31)
InChIKeyAYLVKUFYXINPSD-UHFFFAOYSA-N
XLogP6.17
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-[5-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]thiophen-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]thiophen-2-yl]phenyl]acetamide (CID 118728617) is N-[4-[5-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]thiophen-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]thiophen-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]thiophen-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccc(CNCCCNc3ccnc4cc(Cl)ccc34)s2)cc1.
What is the InChIKey of N-[4-[5-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]thiophen-2-yl]phenyl]acetamide?
The InChIKey is AYLVKUFYXINPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4OS/c1-17(31)30-20-6-3-18(4-7-20)25-10-8-21(32-25)16-27-12-2-13-28-23-11-14-29-24-15-19(26)5-9-22(23)24/h3-11,14-15,27H,2,12-13,16H2,1H3,(H,28,29)(H,30,31).
What are the key properties of N-[4-[5-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]thiophen-2-yl]phenyl]acetamide?
N-[4-[5-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]thiophen-2-yl]phenyl]acetamide has a molecular weight of 465.02 g/mol, XLogP of 6.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]thiophen-2-yl]phenyl]acetamide is sourced from PubChem (CID 118728617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).