4-(4-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazine-1-carbothioamide

C23H25Cl2N5S — CID 52948368

IUPAC4-(4-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazine-1-carbothioamide
SMILESS=C(NCCCNc1ccnc2cc(Cl)ccc12)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H25Cl2N5S/c24-17-2-5-19(6-3-17)29-12-14-30(15-13-29)23(31)28-10-1-9-26-21-8-11-27-22-16-18(25)4-7-20(21)22/h2-8,11,16H,1,9-10,12-15H2,(H,26,27)(H,28,31)
InChIKeyCLYMAQHBCXUALV-UHFFFAOYSA-N
MW474.46 g/mol
LogP5.04
Rot. Bonds6

About 4-(4-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazine-1-carbothioamide

4-(4-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazine-1-carbothioamide (PubChem CID 52948368) has the molecular formula C23H25Cl2N5S and a molecular weight of 474.46 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazine-1-carbothioamide
PubChem CID52948368
Molecular FormulaC23H25Cl2N5S
Molecular Weight474.46 g/mol
Exact Mass473.12
IUPAC Name4-(4-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazine-1-carbothioamide
SMILESS=C(NCCCNc1ccnc2cc(Cl)ccc12)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H25Cl2N5S/c24-17-2-5-19(6-3-17)29-12-14-30(15-13-29)23(31)28-10-1-9-26-21-8-11-27-22-16-18(25)4-7-20(21)22/h2-8,11,16H,1,9-10,12-15H2,(H,26,27)(H,28,31)
InChIKeyCLYMAQHBCXUALV-UHFFFAOYSA-N
XLogP5.04
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazine-1-carbothioamide (CID 52948368) is 4-(4-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazine-1-carbothioamide is S=C(NCCCNc1ccnc2cc(Cl)ccc12)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazine-1-carbothioamide?
The InChIKey is CLYMAQHBCXUALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5S/c24-17-2-5-19(6-3-17)29-12-14-30(15-13-29)23(31)28-10-1-9-26-21-8-11-27-22-16-18(25)4-7-20(21)22/h2-8,11,16H,1,9-10,12-15H2,(H,26,27)(H,28,31).
What are the key properties of 4-(4-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazine-1-carbothioamide?
4-(4-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazine-1-carbothioamide has a molecular weight of 474.46 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazine-1-carbothioamide is sourced from PubChem (CID 52948368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).