[2-[[5-[4-(2H-1,3-thiazol-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate

C34H59N3O5S — CID 57117022

IUPAC[2-[[5-[4-(2H-1,3-thiazol-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCNC(=O)OC1CCCOC1COc1cc(CCCCN2C=CSC2)on1
InChIInChI=1S/C34H59N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-35-34(38)41-31-21-19-25-39-32(31)28-40-33-27-30(42-36-33)20-16-18-23-37-24-26-43-29-37/h24,26-27,31-32H,2-23,25,28-29H2,1H3,(H,35,38)
InChIKeyVESXKNXUYYOOKZ-UHFFFAOYSA-N
MW621.93 g/mol
LogP9.00
Rot. Bonds25

About [2-[[5-[4-(2H-1,3-thiazol-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate

[2-[[5-[4-(2H-1,3-thiazol-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate (PubChem CID 57117022) has the molecular formula C34H59N3O5S and a molecular weight of 621.93 g/mol. Its IUPAC name is [2-[[5-[4-(2H-1,3-thiazol-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate.

Molecular Properties

Compound Name[2-[[5-[4-(2H-1,3-thiazol-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate
PubChem CID57117022
Molecular FormulaC34H59N3O5S
Molecular Weight621.93 g/mol
Exact Mass621.42
IUPAC Name[2-[[5-[4-(2H-1,3-thiazol-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCNC(=O)OC1CCCOC1COc1cc(CCCCN2C=CSC2)on1
InChIInChI=1S/C34H59N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-35-34(38)41-31-21-19-25-39-32(31)28-40-33-27-30(42-36-33)20-16-18-23-37-24-26-43-29-37/h24,26-27,31-32H,2-23,25,28-29H2,1H3,(H,35,38)
InChIKeyVESXKNXUYYOOKZ-UHFFFAOYSA-N
XLogP9.00
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.93
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium bromide
CID 19986102
Trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium
CID 19986103
(2RS)-2-(5-Methyl-3-isoxazolyloxy)-3-(5-pentadecyl-3-isoxazolyloxy)propyl N-(5-aminopentyl)carbamate
CID 54444491
[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate
CID 67869636
[(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate
CID 67870771
[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide
CID 173361406
[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate
CID 173361407

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[4-(2H-1,3-thiazol-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate?
The IUPAC name of [2-[[5-[4-(2H-1,3-thiazol-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate (CID 57117022) is [2-[[5-[4-(2H-1,3-thiazol-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate.
What is the SMILES notation for [2-[[5-[4-(2H-1,3-thiazol-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate?
The canonical SMILES for [2-[[5-[4-(2H-1,3-thiazol-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate is CCCCCCCCCCCCCCCCCNC(=O)OC1CCCOC1COc1cc(CCCCN2C=CSC2)on1.
What is the InChIKey of [2-[[5-[4-(2H-1,3-thiazol-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate?
The InChIKey is VESXKNXUYYOOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-35-34(38)41-31-21-19-25-39-32(31)28-40-33-27-30(42-36-33)20-16-18-23-37-24-26-43-29-37/h24,26-27,31-32H,2-23,25,28-29H2,1H3,(H,35,38).
What are the key properties of [2-[[5-[4-(2H-1,3-thiazol-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate?
[2-[[5-[4-(2H-1,3-thiazol-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate has a molecular weight of 621.93 g/mol, XLogP of 9.00, 25 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[4-(2H-1,3-thiazol-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate is sourced from PubChem (CID 57117022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).