4-piperazin-1-yl-N-[6-(7-pyridin-2-ylquinolin-4-yl)sulfanylhexyl]aniline

C30H35N5S — CID 169178116

IUPAC4-piperazin-1-yl-N-[6-(7-pyridin-2-ylquinolin-4-yl)sulfanylhexyl]aniline
SMILESc1ccc(-c2ccc3c(SCCCCCCNc4ccc(N5CCNCC5)cc4)ccnc3c2)nc1
InChIInChI=1S/C30H35N5S/c1(4-15-32-25-9-11-26(12-10-25)35-20-18-31-19-21-35)2-6-22-36-30-14-17-34-29-23-24(8-13-27(29)30)28-7-3-5-16-33-28/h3,5,7-14,16-17,23,31-32H,1-2,4,6,15,18-22H2
InChIKeyLEKHYEASCSZNLB-UHFFFAOYSA-N
MW497.71 g/mol
LogP6.47
Rot. Bonds11

About 4-piperazin-1-yl-N-[6-(7-pyridin-2-ylquinolin-4-yl)sulfanylhexyl]aniline

4-piperazin-1-yl-N-[6-(7-pyridin-2-ylquinolin-4-yl)sulfanylhexyl]aniline (PubChem CID 169178116) has the molecular formula C30H35N5S and a molecular weight of 497.71 g/mol. Its IUPAC name is 4-piperazin-1-yl-N-[6-(7-pyridin-2-ylquinolin-4-yl)sulfanylhexyl]aniline.

Molecular Properties

Compound Name4-piperazin-1-yl-N-[6-(7-pyridin-2-ylquinolin-4-yl)sulfanylhexyl]aniline
PubChem CID169178116
Molecular FormulaC30H35N5S
Molecular Weight497.71 g/mol
Exact Mass497.26
IUPAC Name4-piperazin-1-yl-N-[6-(7-pyridin-2-ylquinolin-4-yl)sulfanylhexyl]aniline
SMILESc1ccc(-c2ccc3c(SCCCCCCNc4ccc(N5CCNCC5)cc4)ccnc3c2)nc1
InChIInChI=1S/C30H35N5S/c1(4-15-32-25-9-11-26(12-10-25)35-20-18-31-19-21-35)2-6-22-36-30-14-17-34-29-23-24(8-13-27(29)30)28-7-3-5-16-33-28/h3,5,7-14,16-17,23,31-32H,1-2,4,6,15,18-22H2
InChIKeyLEKHYEASCSZNLB-UHFFFAOYSA-N
XLogP6.47
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-piperazin-1-yl-N-[6-(7-pyridin-2-ylquinolin-4-yl)sulfanylhexyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-yl-N-[6-(7-pyridin-2-ylquinolin-4-yl)sulfanylhexyl]aniline?
The IUPAC name of 4-piperazin-1-yl-N-[6-(7-pyridin-2-ylquinolin-4-yl)sulfanylhexyl]aniline (CID 169178116) is 4-piperazin-1-yl-N-[6-(7-pyridin-2-ylquinolin-4-yl)sulfanylhexyl]aniline.
What is the SMILES notation for 4-piperazin-1-yl-N-[6-(7-pyridin-2-ylquinolin-4-yl)sulfanylhexyl]aniline?
The canonical SMILES for 4-piperazin-1-yl-N-[6-(7-pyridin-2-ylquinolin-4-yl)sulfanylhexyl]aniline is c1ccc(-c2ccc3c(SCCCCCCNc4ccc(N5CCNCC5)cc4)ccnc3c2)nc1.
What is the InChIKey of 4-piperazin-1-yl-N-[6-(7-pyridin-2-ylquinolin-4-yl)sulfanylhexyl]aniline?
The InChIKey is LEKHYEASCSZNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5S/c1(4-15-32-25-9-11-26(12-10-25)35-20-18-31-19-21-35)2-6-22-36-30-14-17-34-29-23-24(8-13-27(29)30)28-7-3-5-16-33-28/h3,5,7-14,16-17,23,31-32H,1-2,4,6,15,18-22H2.
What are the key properties of 4-piperazin-1-yl-N-[6-(7-pyridin-2-ylquinolin-4-yl)sulfanylhexyl]aniline?
4-piperazin-1-yl-N-[6-(7-pyridin-2-ylquinolin-4-yl)sulfanylhexyl]aniline has a molecular weight of 497.71 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-yl-N-[6-(7-pyridin-2-ylquinolin-4-yl)sulfanylhexyl]aniline is sourced from PubChem (CID 169178116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).