1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-(4-methylpiperazin-1-yl)pentane-2-thione

C26H39N5S — CID 167538560

IUPAC1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-(4-methylpiperazin-1-yl)pentane-2-thione
SMILESCCN1CCN(c2cc(C)c3cc(CC(=S)CCCN4CCN(C)CC4)ccc3n2)CC1
InChIInChI=1S/C26H39N5S/c1-4-29-14-16-31(17-15-29)26-18-21(2)24-20-22(7-8-25(24)27-26)19-23(32)6-5-9-30-12-10-28(3)11-13-30/h7-8,18,20H,4-6,9-17,19H2,1-3H3
InChIKeyAWHISRCUPARCDE-UHFFFAOYSA-N
MW453.70 g/mol
LogP3.63
Rot. Bonds8

About 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-(4-methylpiperazin-1-yl)pentane-2-thione

1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-(4-methylpiperazin-1-yl)pentane-2-thione (PubChem CID 167538560) has the molecular formula C26H39N5S and a molecular weight of 453.70 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-(4-methylpiperazin-1-yl)pentane-2-thione.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-(4-methylpiperazin-1-yl)pentane-2-thione
PubChem CID167538560
Molecular FormulaC26H39N5S
Molecular Weight453.70 g/mol
Exact Mass453.29
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-(4-methylpiperazin-1-yl)pentane-2-thione
SMILESCCN1CCN(c2cc(C)c3cc(CC(=S)CCCN4CCN(C)CC4)ccc3n2)CC1
InChIInChI=1S/C26H39N5S/c1-4-29-14-16-31(17-15-29)26-18-21(2)24-20-22(7-8-25(24)27-26)19-23(32)6-5-9-30-12-10-28(3)11-13-30/h7-8,18,20H,4-6,9-17,19H2,1-3H3
InChIKeyAWHISRCUPARCDE-UHFFFAOYSA-N
XLogP3.63
TPSA25.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.70
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-5-(4-methylpiperazin-1-yl)pentane-2-thione?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-(4-methylpiperazin-1-yl)pentane-2-thione (CID 167538560) is 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-(4-methylpiperazin-1-yl)pentane-2-thione.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-(4-methylpiperazin-1-yl)pentane-2-thione?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-(4-methylpiperazin-1-yl)pentane-2-thione is CCN1CCN(c2cc(C)c3cc(CC(=S)CCCN4CCN(C)CC4)ccc3n2)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-(4-methylpiperazin-1-yl)pentane-2-thione?
The InChIKey is AWHISRCUPARCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5S/c1-4-29-14-16-31(17-15-29)26-18-21(2)24-20-22(7-8-25(24)27-26)19-23(32)6-5-9-30-12-10-28(3)11-13-30/h7-8,18,20H,4-6,9-17,19H2,1-3H3.
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-(4-methylpiperazin-1-yl)pentane-2-thione?
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-(4-methylpiperazin-1-yl)pentane-2-thione has a molecular weight of 453.70 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-(4-methylpiperazin-1-yl)pentane-2-thione is sourced from PubChem (CID 167538560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).