N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethylamino]propoxy]ethoxy]propyl]acetamide

C24H38N4O4S — CID 144546070

IUPACN-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethylamino]propoxy]ethoxy]propyl]acetamide
SMILESCC(=O)NCCCOCCOCCCNCCNSc1cc(-c2c(C)noc2C)ccc1C
InChIInChI=1S/C24H38N4O4S/c1-18-7-8-22(24-19(2)28-32-20(24)3)17-23(18)33-27-12-11-25-9-5-13-30-15-16-31-14-6-10-26-21(4)29/h7-8,17,25,27H,5-6,9-16H2,1-4H3,(H,26,29)
InChIKeyHTCSOJGPTVOVSE-UHFFFAOYSA-N
MW478.66 g/mol
LogP3.40
Rot. Bonds17

About N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethylamino]propoxy]ethoxy]propyl]acetamide

N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethylamino]propoxy]ethoxy]propyl]acetamide (PubChem CID 144546070) has the molecular formula C24H38N4O4S and a molecular weight of 478.66 g/mol. Its IUPAC name is N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethylamino]propoxy]ethoxy]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethylamino]propoxy]ethoxy]propyl]acetamide
PubChem CID144546070
Molecular FormulaC24H38N4O4S
Molecular Weight478.66 g/mol
Exact Mass478.26
IUPAC NameN-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethylamino]propoxy]ethoxy]propyl]acetamide
SMILESCC(=O)NCCCOCCOCCCNCCNSc1cc(-c2c(C)noc2C)ccc1C
InChIInChI=1S/C24H38N4O4S/c1-18-7-8-22(24-19(2)28-32-20(24)3)17-23(18)33-27-12-11-25-9-5-13-30-15-16-31-14-6-10-26-21(4)29/h7-8,17,25,27H,5-6,9-16H2,1-4H3,(H,26,29)
InChIKeyHTCSOJGPTVOVSE-UHFFFAOYSA-N
XLogP3.40
TPSA97.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanyl-2-[2-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethoxy]ethoxy]ethanamine;ethane
CID 144546242
methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
CID 101483431
5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenol
CID 53218794
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]ethylamino]propoxy]ethoxy]propyl]acetamide
CID 71291117
5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[2-[2-[2-[[(2E)-4-(3,5-dimethyl-1,2-oxazol-4-yl)penta-2,4-dien-2-yl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylbenzenesulfonamide
CID 144853740
5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 56950423
N-[2-(3-propoxypropylamino)ethyl]acetamide
CID 107529829
N-[3-(2-methoxyethoxy)propyl]acetamide
CID 60668585
N-[3-(4-methylphenoxy)propyl]acetamide
CID 58966904
5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]-2-methylbutan-2-yl]oxyethoxy]-3-methylbutyl]-2-methylbenzenesulfonamide
CID 123729542
ethane;N-[3-(2-methoxyethoxy)propyl]acetamide
CID 177221846
N-[3-(2-ethoxyethoxy)propyl]acetamide
CID 129212456

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethylamino]propoxy]ethoxy]propyl]acetamide?
The IUPAC name of N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethylamino]propoxy]ethoxy]propyl]acetamide (CID 144546070) is N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethylamino]propoxy]ethoxy]propyl]acetamide.
What is the SMILES notation for N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethylamino]propoxy]ethoxy]propyl]acetamide?
The canonical SMILES for N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethylamino]propoxy]ethoxy]propyl]acetamide is CC(=O)NCCCOCCOCCCNCCNSc1cc(-c2c(C)noc2C)ccc1C.
What is the InChIKey of N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethylamino]propoxy]ethoxy]propyl]acetamide?
The InChIKey is HTCSOJGPTVOVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O4S/c1-18-7-8-22(24-19(2)28-32-20(24)3)17-23(18)33-27-12-11-25-9-5-13-30-15-16-31-14-6-10-26-21(4)29/h7-8,17,25,27H,5-6,9-16H2,1-4H3,(H,26,29).
What are the key properties of N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethylamino]propoxy]ethoxy]propyl]acetamide?
N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethylamino]propoxy]ethoxy]propyl]acetamide has a molecular weight of 478.66 g/mol, XLogP of 3.40, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethylamino]propoxy]ethoxy]propyl]acetamide is sourced from PubChem (CID 144546070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).