4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

C24H38N4O4S — CID 166921392

IUPAC4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N(C)Cc1c(C=O)cccc1SCCOCCCN1CCNCC1
InChIInChI=1S/C24H38N4O4S/c1-25-24(31)8-7-21(19-30)27(2)17-22-20(18-29)5-3-6-23(22)33-16-15-32-14-4-11-28-12-9-26-10-13-28/h3,5-6,18-19,21,26H,4,7-17H2,1-2H3,(H,25,31)
InChIKeyQAXCRDODXIEPCJ-UHFFFAOYSA-N
MW478.66 g/mol
LogP1.43
Rot. Bonds16

About 4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (PubChem CID 166921392) has the molecular formula C24H38N4O4S and a molecular weight of 478.66 g/mol. Its IUPAC name is 4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
PubChem CID166921392
Molecular FormulaC24H38N4O4S
Molecular Weight478.66 g/mol
Exact Mass478.26
IUPAC Name4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N(C)Cc1c(C=O)cccc1SCCOCCCN1CCNCC1
InChIInChI=1S/C24H38N4O4S/c1-25-24(31)8-7-21(19-30)27(2)17-22-20(18-29)5-3-6-23(22)33-16-15-32-14-4-11-28-12-9-26-10-13-28/h3,5-6,18-19,21,26H,4,7-17H2,1-2H3,(H,25,31)
InChIKeyQAXCRDODXIEPCJ-UHFFFAOYSA-N
XLogP1.43
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921341
4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 154690006
4-[7-[3-[2-[2-[2-[3-[3-formyl-2-[[methyl-[5-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 153393771
4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 167279969
2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166920982
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde
CID 166921342
2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 170749250
4-[[5-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 176700003
4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166921154
2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166701629
methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate
CID 82353020
ethane;N-methyl-5-[3-(2-piperidin-1-ylethoxy)propoxy]pentanamide
CID 142391107

Frequently Asked Questions

What is the IUPAC name of 4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (CID 166921392) is 4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N(C)Cc1c(C=O)cccc1SCCOCCCN1CCNCC1.
What is the InChIKey of 4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The InChIKey is QAXCRDODXIEPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O4S/c1-25-24(31)8-7-21(19-30)27(2)17-22-20(18-29)5-3-6-23(22)33-16-15-32-14-4-11-28-12-9-26-10-13-28/h3,5-6,18-19,21,26H,4,7-17H2,1-2H3,(H,25,31).
What are the key properties of 4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide has a molecular weight of 478.66 g/mol, XLogP of 1.43, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166921392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).