1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pentane-2-thione

C30H45N5S — CID 167710757

IUPAC1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pentane-2-thione
SMILESCCN1CCN(c2cc(C)c3cc(CC(=S)CCCN4CCC(CN5CCCC5)C4)ccc3n2)CC1
InChIInChI=1S/C30H45N5S/c1-3-32-15-17-35(18-16-32)30-19-24(2)28-21-25(8-9-29(28)31-30)20-27(36)7-6-13-34-14-10-26(23-34)22-33-11-4-5-12-33/h8-9,19,21,26H,3-7,10-18,20,22-23H2,1-2H3
InChIKeyZUOIEMUDNPOLIL-UHFFFAOYSA-N
MW507.79 g/mol
LogP4.80
Rot. Bonds10

About 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pentane-2-thione

1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pentane-2-thione (PubChem CID 167710757) has the molecular formula C30H45N5S and a molecular weight of 507.79 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pentane-2-thione.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pentane-2-thione
PubChem CID167710757
Molecular FormulaC30H45N5S
Molecular Weight507.79 g/mol
Exact Mass507.34
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pentane-2-thione
SMILESCCN1CCN(c2cc(C)c3cc(CC(=S)CCCN4CCC(CN5CCCC5)C4)ccc3n2)CC1
InChIInChI=1S/C30H45N5S/c1-3-32-15-17-35(18-16-32)30-19-24(2)28-21-25(8-9-29(28)31-30)20-27(36)7-6-13-34-14-10-26(23-34)22-33-11-4-5-12-33/h8-9,19,21,26H,3-7,10-18,20,22-23H2,1-2H3
InChIKeyZUOIEMUDNPOLIL-UHFFFAOYSA-N
XLogP4.80
TPSA25.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.79
LogP ≤ 54.80
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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Related Compounds

1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-(4-methylpiperazin-1-yl)pentane-2-thione
CID 167538560
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione
CID 167659419
7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione
CID 167571980
5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione
CID 167707982
7-amino-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]heptane-2-thione
CID 167609137
1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione
CID 167595983
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46247991
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 46247970
1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 45489217
[4-[6-[5-(diethylamino)-2-sulfanylidenepentyl]-4-methylquinolin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone
CID 167546390
1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46503358
5-(azepan-1-yl)-1-(2-piperazin-1-ylquinolin-6-yl)pentane-2-thione
CID 167612244

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pentane-2-thione?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pentane-2-thione (CID 167710757) is 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pentane-2-thione.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pentane-2-thione?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pentane-2-thione is CCN1CCN(c2cc(C)c3cc(CC(=S)CCCN4CCC(CN5CCCC5)C4)ccc3n2)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pentane-2-thione?
The InChIKey is ZUOIEMUDNPOLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5S/c1-3-32-15-17-35(18-16-32)30-19-24(2)28-21-25(8-9-29(28)31-30)20-27(36)7-6-13-34-14-10-26(23-34)22-33-11-4-5-12-33/h8-9,19,21,26H,3-7,10-18,20,22-23H2,1-2H3.
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pentane-2-thione?
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pentane-2-thione has a molecular weight of 507.79 g/mol, XLogP of 4.80, 10 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-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pentane-2-thione is sourced from PubChem (CID 167710757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).