5-(azepan-1-yl)-1-(2-piperazin-1-ylquinolin-6-yl)pentane-2-thione

C24H34N4S — CID 167612244

IUPAC5-(azepan-1-yl)-1-(2-piperazin-1-ylquinolin-6-yl)pentane-2-thione
SMILESS=C(CCCN1CCCCCC1)Cc1ccc2nc(N3CCNCC3)ccc2c1
InChIInChI=1S/C24H34N4S/c29-22(6-5-15-27-13-3-1-2-4-14-27)19-20-7-9-23-21(18-20)8-10-24(26-23)28-16-11-25-12-17-28/h7-10,18,25H,1-6,11-17,19H2
InChIKeyLFLUTVGZJYCMKH-UHFFFAOYSA-N
MW410.63 g/mol
LogP4.21
Rot. Bonds7

About 5-(azepan-1-yl)-1-(2-piperazin-1-ylquinolin-6-yl)pentane-2-thione

5-(azepan-1-yl)-1-(2-piperazin-1-ylquinolin-6-yl)pentane-2-thione (PubChem CID 167612244) has the molecular formula C24H34N4S and a molecular weight of 410.63 g/mol. Its IUPAC name is 5-(azepan-1-yl)-1-(2-piperazin-1-ylquinolin-6-yl)pentane-2-thione.

Molecular Properties

Compound Name5-(azepan-1-yl)-1-(2-piperazin-1-ylquinolin-6-yl)pentane-2-thione
PubChem CID167612244
Molecular FormulaC24H34N4S
Molecular Weight410.63 g/mol
Exact Mass410.25
IUPAC Name5-(azepan-1-yl)-1-(2-piperazin-1-ylquinolin-6-yl)pentane-2-thione
SMILESS=C(CCCN1CCCCCC1)Cc1ccc2nc(N3CCNCC3)ccc2c1
InChIInChI=1S/C24H34N4S/c29-22(6-5-15-27-13-3-1-2-4-14-27)19-20-7-9-23-21(18-20)8-10-24(26-23)28-16-11-25-12-17-28/h7-10,18,25H,1-6,11-17,19H2
InChIKeyLFLUTVGZJYCMKH-UHFFFAOYSA-N
XLogP4.21
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-1-(2-piperazin-1-ylquinolin-6-yl)pentane-2-thione?
The IUPAC name of 5-(azepan-1-yl)-1-(2-piperazin-1-ylquinolin-6-yl)pentane-2-thione (CID 167612244) is 5-(azepan-1-yl)-1-(2-piperazin-1-ylquinolin-6-yl)pentane-2-thione.
What is the SMILES notation for 5-(azepan-1-yl)-1-(2-piperazin-1-ylquinolin-6-yl)pentane-2-thione?
The canonical SMILES for 5-(azepan-1-yl)-1-(2-piperazin-1-ylquinolin-6-yl)pentane-2-thione is S=C(CCCN1CCCCCC1)Cc1ccc2nc(N3CCNCC3)ccc2c1.
What is the InChIKey of 5-(azepan-1-yl)-1-(2-piperazin-1-ylquinolin-6-yl)pentane-2-thione?
The InChIKey is LFLUTVGZJYCMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4S/c29-22(6-5-15-27-13-3-1-2-4-14-27)19-20-7-9-23-21(18-20)8-10-24(26-23)28-16-11-25-12-17-28/h7-10,18,25H,1-6,11-17,19H2.
What are the key properties of 5-(azepan-1-yl)-1-(2-piperazin-1-ylquinolin-6-yl)pentane-2-thione?
5-(azepan-1-yl)-1-(2-piperazin-1-ylquinolin-6-yl)pentane-2-thione has a molecular weight of 410.63 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-1-(2-piperazin-1-ylquinolin-6-yl)pentane-2-thione is sourced from PubChem (CID 167612244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).