[2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate

C32H62N2O4S — CID 57026638

IUPAC[2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(COCCCCN1C=CSC1)OC
InChIInChI=1S/C32H62N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-33(3)31(35)38-29-32(2,36-4)28-37-26-22-21-24-34-25-27-39-30-34/h25,27H,5-24,26,28-30H2,1-4H3
InChIKeyZHVYVIPNBKWXFW-UHFFFAOYSA-N
MW570.93 g/mol
LogP9.00
Rot. Bonds27

About [2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate

[2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate (PubChem CID 57026638) has the molecular formula C32H62N2O4S and a molecular weight of 570.93 g/mol. Its IUPAC name is [2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate.

Molecular Properties

Compound Name[2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate
PubChem CID57026638
Molecular FormulaC32H62N2O4S
Molecular Weight570.93 g/mol
Exact Mass570.44
IUPAC Name[2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(COCCCCN1C=CSC1)OC
InChIInChI=1S/C32H62N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-33(3)31(35)38-29-32(2,36-4)28-37-26-22-21-24-34-25-27-39-30-34/h25,27H,5-24,26,28-30H2,1-4H3
InChIKeyZHVYVIPNBKWXFW-UHFFFAOYSA-N
XLogP9.00
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.93
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
CID 70388860
3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide
CID 173410750
3-hexadecyl-2H-1,3-thiazole
CID 57301899
[2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate
CID 19385553
[3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
CID 54398271
[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
CID 19385556
undecyl N-methyl-N-pentylcarbamate
CID 54297307
3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide
CID 173410739
[2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride
CID 15230848
methyl N-hexyl-N-methylcarbamate
CID 14923771
[3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
CID 15230854
ethyl N-methyl-N-octylcarbamate
CID 15790108

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate?
The IUPAC name of [2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate (CID 57026638) is [2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate.
What is the SMILES notation for [2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate?
The canonical SMILES for [2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(COCCCCN1C=CSC1)OC.
What is the InChIKey of [2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate?
The InChIKey is ZHVYVIPNBKWXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-33(3)31(35)38-29-32(2,36-4)28-37-26-22-21-24-34-25-27-39-30-34/h25,27H,5-24,26,28-30H2,1-4H3.
What are the key properties of [2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate?
[2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate has a molecular weight of 570.93 g/mol, XLogP of 9.00, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate is sourced from PubChem (CID 57026638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).