[4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate

C29H49N3O4S — CID 57311599

IUPAC[4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate
SMILESCCCCCCCCCCCCCCCCNC(=O)OCC1CC(COC(=O)NCc2ccccn2)S1
InChIInChI=1S/C29H49N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-31-28(33)35-23-26-21-27(37-26)24-36-29(34)32-22-25-18-15-17-19-30-25/h15,17-19,26-27H,2-14,16,20-24H2,1H3,(H,31,33)(H,32,34)
InChIKeySWNSUGKEWYRSPY-UHFFFAOYSA-N
MW535.80 g/mol
LogP7.39
Rot. Bonds21

About [4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate

[4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate (PubChem CID 57311599) has the molecular formula C29H49N3O4S and a molecular weight of 535.80 g/mol. Its IUPAC name is [4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate.

Molecular Properties

Compound Name[4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate
PubChem CID57311599
Molecular FormulaC29H49N3O4S
Molecular Weight535.80 g/mol
Exact Mass535.34
IUPAC Name[4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate
SMILESCCCCCCCCCCCCCCCCNC(=O)OCC1CC(COC(=O)NCc2ccccn2)S1
InChIInChI=1S/C29H49N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-31-28(33)35-23-26-21-27(37-26)24-36-29(34)32-22-25-18-15-17-19-30-25/h15,17-19,26-27H,2-14,16,20-24H2,1H3,(H,31,33)(H,32,34)
InChIKeySWNSUGKEWYRSPY-UHFFFAOYSA-N
XLogP7.39
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.80
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 70341859
[1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate
CID 21463392
[4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate
CID 54369278
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate
CID 21463473
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate
CID 21463407
[(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 67903542
[(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 67904056
[3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate
CID 70342569
[4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride
CID 70341637
[(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 70341830
[(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate
CID 54075995
[(2S,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 54253159

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate?
The IUPAC name of [4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate (CID 57311599) is [4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate.
What is the SMILES notation for [4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate?
The canonical SMILES for [4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate is CCCCCCCCCCCCCCCCNC(=O)OCC1CC(COC(=O)NCc2ccccn2)S1.
What is the InChIKey of [4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate?
The InChIKey is SWNSUGKEWYRSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-31-28(33)35-23-26-21-27(37-26)24-36-29(34)32-22-25-18-15-17-19-30-25/h15,17-19,26-27H,2-14,16,20-24H2,1H3,(H,31,33)(H,32,34).
What are the key properties of [4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate?
[4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate has a molecular weight of 535.80 g/mol, XLogP of 7.39, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate is sourced from PubChem (CID 57311599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).