5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione

C29H45N5S — CID 167707982

IUPAC5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione
SMILESCCN(CC)CCCC(=S)Cc1ccc2nc(N3CCN(CC4CCNCC4)CC3)cc(C)c2c1
InChIInChI=1S/C29H45N5S/c1-4-32(5-2)14-6-7-26(35)20-25-8-9-28-27(21-25)23(3)19-29(31-28)34-17-15-33(16-18-34)22-24-10-12-30-13-11-24/h8-9,19,21,24,30H,4-7,10-18,20,22H2,1-3H3
InChIKeyZJVZZFQIZYUKOV-UHFFFAOYSA-N
MW495.78 g/mol
LogP4.70
Rot. Bonds11

About 5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione

5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione (PubChem CID 167707982) has the molecular formula C29H45N5S and a molecular weight of 495.78 g/mol. Its IUPAC name is 5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione.

Molecular Properties

Compound Name5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione
PubChem CID167707982
Molecular FormulaC29H45N5S
Molecular Weight495.78 g/mol
Exact Mass495.34
IUPAC Name5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione
SMILESCCN(CC)CCCC(=S)Cc1ccc2nc(N3CCN(CC4CCNCC4)CC3)cc(C)c2c1
InChIInChI=1S/C29H45N5S/c1-4-32(5-2)14-6-7-26(35)20-25-8-9-28-27(21-25)23(3)19-29(31-28)34-17-15-33(16-18-34)22-24-10-12-30-13-11-24/h8-9,19,21,24,30H,4-7,10-18,20,22H2,1-3H3
InChIKeyZJVZZFQIZYUKOV-UHFFFAOYSA-N
XLogP4.70
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.78
LogP ≤ 54.70
H-Bond Donors ≤ 51
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 5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione?
The IUPAC name of 5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione (CID 167707982) is 5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione.
What is the SMILES notation for 5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione?
The canonical SMILES for 5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione is CCN(CC)CCCC(=S)Cc1ccc2nc(N3CCN(CC4CCNCC4)CC3)cc(C)c2c1.
What is the InChIKey of 5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione?
The InChIKey is ZJVZZFQIZYUKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5S/c1-4-32(5-2)14-6-7-26(35)20-25-8-9-28-27(21-25)23(3)19-29(31-28)34-17-15-33(16-18-34)22-24-10-12-30-13-11-24/h8-9,19,21,24,30H,4-7,10-18,20,22H2,1-3H3.
What are the key properties of 5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione?
5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione has a molecular weight of 495.78 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione is sourced from PubChem (CID 167707982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).