N-(3-butylsulfanylpropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-4-ylquinoline-4-carboxamide

C28H36N4O3S2 — CID 20968660

IUPACN-(3-butylsulfanylpropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-4-ylquinoline-4-carboxamide
SMILESCCCCSCCCNC(=O)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12
InChIInChI=1S/C28H36N4O3S2/c1-3-4-17-36-18-5-12-30-28(33)25-20-27(22-8-13-29-14-9-22)31-26-7-6-23(19-24(25)26)37(34,35)32-15-10-21(2)11-16-32/h6-9,13-14,19-21H,3-5,10-12,15-18H2,1-2H3,(H,30,33)
InChIKeyAMBYQTRHYJRELO-UHFFFAOYSA-N
MW540.76 g/mol
LogP5.37
Rot. Bonds11

About N-(3-butylsulfanylpropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-4-ylquinoline-4-carboxamide

N-(3-butylsulfanylpropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-4-ylquinoline-4-carboxamide (PubChem CID 20968660) has the molecular formula C28H36N4O3S2 and a molecular weight of 540.76 g/mol. Its IUPAC name is N-(3-butylsulfanylpropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-4-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-butylsulfanylpropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-4-ylquinoline-4-carboxamide
PubChem CID20968660
Molecular FormulaC28H36N4O3S2
Molecular Weight540.76 g/mol
Exact Mass540.22
IUPAC NameN-(3-butylsulfanylpropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-4-ylquinoline-4-carboxamide
SMILESCCCCSCCCNC(=O)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12
InChIInChI=1S/C28H36N4O3S2/c1-3-4-17-36-18-5-12-30-28(33)25-20-27(22-8-13-29-14-9-22)31-26-7-6-23(19-24(25)26)37(34,35)32-15-10-21(2)11-16-32/h6-9,13-14,19-21H,3-5,10-12,15-18H2,1-2H3,(H,30,33)
InChIKeyAMBYQTRHYJRELO-UHFFFAOYSA-N
XLogP5.37
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.76
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-methylpiperidin-1-yl)propyl]-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 53204657
N-(3-methoxypropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-thiophen-2-ylquinoline-4-carboxamide
CID 70343236
6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide
CID 20968612
N-(3-methylbutyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-2-ylquinoline-4-carboxamide
CID 20968613
6-(4-methylpiperidin-1-yl)sulfonyl-N-(1-phenylethyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 20968590
6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-2-ylquinoline-4-carboxylic acid
CID 70343200
3-(4-methylpiperidin-1-yl)sulfonyl-N-pentylbenzamide
CID 109063454
N-butyl-N-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-1-ium-2-ylquinoline-4-carboxamide
CID 3546220
N-(3-piperidin-1-ylpropyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 4077298
6-(butylsulfamoyl)-N-(3-methoxypropyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 4642300
6-bromo-N-(2-cyclobutyloxyethyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 166216690
N-butyl-6-fluoro-2-phenylquinoline-4-carboxamide
CID 42750116

Frequently Asked Questions

What is the IUPAC name of N-(3-butylsulfanylpropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-4-ylquinoline-4-carboxamide?
The IUPAC name of N-(3-butylsulfanylpropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-4-ylquinoline-4-carboxamide (CID 20968660) is N-(3-butylsulfanylpropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-4-ylquinoline-4-carboxamide.
What is the SMILES notation for N-(3-butylsulfanylpropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-4-ylquinoline-4-carboxamide?
The canonical SMILES for N-(3-butylsulfanylpropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-4-ylquinoline-4-carboxamide is CCCCSCCCNC(=O)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12.
What is the InChIKey of N-(3-butylsulfanylpropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-4-ylquinoline-4-carboxamide?
The InChIKey is AMBYQTRHYJRELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S2/c1-3-4-17-36-18-5-12-30-28(33)25-20-27(22-8-13-29-14-9-22)31-26-7-6-23(19-24(25)26)37(34,35)32-15-10-21(2)11-16-32/h6-9,13-14,19-21H,3-5,10-12,15-18H2,1-2H3,(H,30,33).
What are the key properties of N-(3-butylsulfanylpropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-4-ylquinoline-4-carboxamide?
N-(3-butylsulfanylpropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-4-ylquinoline-4-carboxamide has a molecular weight of 540.76 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butylsulfanylpropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-4-ylquinoline-4-carboxamide is sourced from PubChem (CID 20968660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).