[4-[6-[5-(diethylamino)-2-sulfanylidenepentyl]-4-methylquinolin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone

C29H43N5OS — CID 167546390

IUPAC[4-[6-[5-(diethylamino)-2-sulfanylidenepentyl]-4-methylquinolin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone
SMILESCCN(CC)CCCC(=S)Cc1ccc2nc(N3CCN(C(=O)C4CCCCN4)CC3)cc(C)c2c1
InChIInChI=1S/C29H43N5OS/c1-4-32(5-2)14-8-9-24(36)20-23-11-12-26-25(21-23)22(3)19-28(31-26)33-15-17-34(18-16-33)29(35)27-10-6-7-13-30-27/h11-12,19,21,27,30H,4-10,13-18,20H2,1-3H3
InChIKeyBVQIDUQHKWTNKJ-UHFFFAOYSA-N
MW509.76 g/mol
LogP4.37
Rot. Bonds10

About [4-[6-[5-(diethylamino)-2-sulfanylidenepentyl]-4-methylquinolin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone

[4-[6-[5-(diethylamino)-2-sulfanylidenepentyl]-4-methylquinolin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone (PubChem CID 167546390) has the molecular formula C29H43N5OS and a molecular weight of 509.76 g/mol. Its IUPAC name is [4-[6-[5-(diethylamino)-2-sulfanylidenepentyl]-4-methylquinolin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[6-[5-(diethylamino)-2-sulfanylidenepentyl]-4-methylquinolin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone
PubChem CID167546390
Molecular FormulaC29H43N5OS
Molecular Weight509.76 g/mol
Exact Mass509.32
IUPAC Name[4-[6-[5-(diethylamino)-2-sulfanylidenepentyl]-4-methylquinolin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone
SMILESCCN(CC)CCCC(=S)Cc1ccc2nc(N3CCN(C(=O)C4CCCCN4)CC3)cc(C)c2c1
InChIInChI=1S/C29H43N5OS/c1-4-32(5-2)14-8-9-24(36)20-23-11-12-26-25(21-23)22(3)19-28(31-26)33-15-17-34(18-16-33)29(35)27-10-6-7-13-30-27/h11-12,19,21,27,30H,4-10,13-18,20H2,1-3H3
InChIKeyBVQIDUQHKWTNKJ-UHFFFAOYSA-N
XLogP4.37
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.76
LogP ≤ 54.37
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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Related Compounds

5-(diethylamino)-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]pentane-2-thione
CID 167707982
1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione
CID 167595983
1-[2-(azepan-1-yl)ethyl]-3-[4-methyl-2-[4-(piperidine-2-carbonyl)piperazin-1-yl]quinolin-6-yl]thiourea
CID 167710741
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-(4-methylpiperazin-1-yl)pentane-2-thione
CID 167538560
7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione
CID 167571980
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-5-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pentane-2-thione
CID 167710757
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-piperidin-1-ylpropane-2-thione
CID 167659419
[4-(3-methylphenyl)piperazin-1-yl]-piperidin-2-ylmethanone
CID 18073007
buta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene
CID 159776902
2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone
CID 119314457
[4-(4-hydroxyphenyl)piperazin-1-yl]-piperidin-2-ylmethanone
CID 60936747
(2S)-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]piperidine-2-carboxamide
CID 103813844

Frequently Asked Questions

What is the IUPAC name of [4-[6-[5-(diethylamino)-2-sulfanylidenepentyl]-4-methylquinolin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone?
The IUPAC name of [4-[6-[5-(diethylamino)-2-sulfanylidenepentyl]-4-methylquinolin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone (CID 167546390) is [4-[6-[5-(diethylamino)-2-sulfanylidenepentyl]-4-methylquinolin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone.
What is the SMILES notation for [4-[6-[5-(diethylamino)-2-sulfanylidenepentyl]-4-methylquinolin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone?
The canonical SMILES for [4-[6-[5-(diethylamino)-2-sulfanylidenepentyl]-4-methylquinolin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone is CCN(CC)CCCC(=S)Cc1ccc2nc(N3CCN(C(=O)C4CCCCN4)CC3)cc(C)c2c1.
What is the InChIKey of [4-[6-[5-(diethylamino)-2-sulfanylidenepentyl]-4-methylquinolin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone?
The InChIKey is BVQIDUQHKWTNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5OS/c1-4-32(5-2)14-8-9-24(36)20-23-11-12-26-25(21-23)22(3)19-28(31-26)33-15-17-34(18-16-33)29(35)27-10-6-7-13-30-27/h11-12,19,21,27,30H,4-10,13-18,20H2,1-3H3.
What are the key properties of [4-[6-[5-(diethylamino)-2-sulfanylidenepentyl]-4-methylquinolin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone?
[4-[6-[5-(diethylamino)-2-sulfanylidenepentyl]-4-methylquinolin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone has a molecular weight of 509.76 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[5-(diethylamino)-2-sulfanylidenepentyl]-4-methylquinolin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone is sourced from PubChem (CID 167546390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).