1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione

C24H34N4S — CID 167659419

IUPAC1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione
SMILESCCN1CCN(c2cc(C)c3cc(CC(=S)CN4CCCCC4)ccc3n2)CC1
InChIInChI=1S/C24H34N4S/c1-3-26-11-13-28(14-12-26)24-15-19(2)22-17-20(7-8-23(22)25-24)16-21(29)18-27-9-5-4-6-10-27/h7-8,15,17H,3-6,9-14,16,18H2,1-2H3
InChIKeyRSUUNBBXWWETKY-UHFFFAOYSA-N
MW410.63 g/mol
LogP4.08
Rot. Bonds6

About 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione

1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione (PubChem CID 167659419) has the molecular formula C24H34N4S and a molecular weight of 410.63 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione
PubChem CID167659419
Molecular FormulaC24H34N4S
Molecular Weight410.63 g/mol
Exact Mass410.25
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione
SMILESCCN1CCN(c2cc(C)c3cc(CC(=S)CN4CCCCC4)ccc3n2)CC1
InChIInChI=1S/C24H34N4S/c1-3-26-11-13-28(14-12-26)24-15-19(2)22-17-20(7-8-23(22)25-24)16-21(29)18-27-9-5-4-6-10-27/h7-8,15,17H,3-6,9-14,16,18H2,1-2H3
InChIKeyRSUUNBBXWWETKY-UHFFFAOYSA-N
XLogP4.08
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 54.08
H-Bond Donors ≤ 50
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 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione (CID 167659419) is 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione is CCN1CCN(c2cc(C)c3cc(CC(=S)CN4CCCCC4)ccc3n2)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione?
The InChIKey is RSUUNBBXWWETKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4S/c1-3-26-11-13-28(14-12-26)24-15-19(2)22-17-20(7-8-23(22)25-24)16-21(29)18-27-9-5-4-6-10-27/h7-8,15,17H,3-6,9-14,16,18H2,1-2H3.
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione?
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione has a molecular weight of 410.63 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione is sourced from PubChem (CID 167659419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).