[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate

C31H57N3O6S — CID 57284508

IUPAC[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC1=CSCN1C)C(C)=O)OC
InChIInChI=1S/C31H57N3O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-30(36)39-23-29(38-4)24-40-31(37)34(27(2)35)22-28-25-41-26-33(28)3/h25,29H,5-24,26H2,1-4H3,(H,32,36)
InChIKeyKZRDZFOZSWRRLM-UHFFFAOYSA-N
MW599.88 g/mol
LogP7.45
Rot. Bonds24

About [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate

[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate (PubChem CID 57284508) has the molecular formula C31H57N3O6S and a molecular weight of 599.88 g/mol. Its IUPAC name is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Name[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate
PubChem CID57284508
Molecular FormulaC31H57N3O6S
Molecular Weight599.88 g/mol
Exact Mass599.40
IUPAC Name[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC1=CSCN1C)C(C)=O)OC
InChIInChI=1S/C31H57N3O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-30(36)39-23-29(38-4)24-40-31(37)34(27(2)35)22-28-25-41-26-33(28)3/h25,29H,5-24,26H2,1-4H3,(H,32,36)
InChIKeyKZRDZFOZSWRRLM-UHFFFAOYSA-N
XLogP7.45
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.88
LogP ≤ 57.45
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

[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-butyl-1,3-thiazol-3-ium-2-yl)methyl]carbamate iodide
CID 19829185
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride
CID 67947885
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride
CID 88527029
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate
CID 54255304
2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium
CID 57184373
2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride
CID 19829216
[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
CID 19780189
carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
CID 19829293
2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 19886489
[2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate
CID 139764668
[3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate
CID 19829205
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[(1-acetyl-1-ethylpyrrolidin-1-ium-2-yl)methyl]carbamate
CID 19829190

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate?
The IUPAC name of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate (CID 57284508) is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate.
What is the SMILES notation for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate?
The canonical SMILES for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC1=CSCN1C)C(C)=O)OC.
What is the InChIKey of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate?
The InChIKey is KZRDZFOZSWRRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57N3O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-30(36)39-23-29(38-4)24-40-31(37)34(27(2)35)22-28-25-41-26-33(28)3/h25,29H,5-24,26H2,1-4H3,(H,32,36).
What are the key properties of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate?
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate has a molecular weight of 599.88 g/mol, XLogP of 7.45, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate is sourced from PubChem (CID 57284508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).