methyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate

C31H56N2O6S — CID 173340268

IUPACmethyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCCOC(C)C(Cc1cscn1)OC(=O)OC
InChIInChI=1S/C31H56N2O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-32-30(34)38-23-20-22-37-27(2)29(39-31(35)36-3)24-28-25-40-26-33-28/h25-27,29H,4-24H2,1-3H3,(H,32,34)
InChIKeyPJSIHKAFEOTLFU-UHFFFAOYSA-N
MW584.86 g/mol
LogP8.62
Rot. Bonds26

About methyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate

methyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate (PubChem CID 173340268) has the molecular formula C31H56N2O6S and a molecular weight of 584.86 g/mol. Its IUPAC name is methyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate.

Molecular Properties

Compound Namemethyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate
PubChem CID173340268
Molecular FormulaC31H56N2O6S
Molecular Weight584.86 g/mol
Exact Mass584.39
IUPAC Namemethyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCCOC(C)C(Cc1cscn1)OC(=O)OC
InChIInChI=1S/C31H56N2O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-32-30(34)38-23-20-22-37-27(2)29(39-31(35)36-3)24-28-25-40-26-33-28/h25-27,29H,4-24H2,1-3H3,(H,32,34)
InChIKeyPJSIHKAFEOTLFU-UHFFFAOYSA-N
XLogP8.62
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.86
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

undecyl N-octylcarbamate
CID 168918698
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
3-[chloro(dimethyl)silyl]propyl N-octylcarbamate
CID 18951451
3-[chloro(dimethyl)silyl]propyl N-hexadecylcarbamate
CID 101035923
azane;octyl N-octylcarbamate
CID 175531380
3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate
CID 57107544
propyl N-(4-propan-2-yloxybutyl)carbamate
CID 149467433
[5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate
CID 58283700
[(2R)-1-amino-1-oxopropan-2-yl] N-decylcarbamate
CID 129383287

Frequently Asked Questions

What is the IUPAC name of methyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate?
The IUPAC name of methyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate (CID 173340268) is methyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate.
What is the SMILES notation for methyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate?
The canonical SMILES for methyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate is CCCCCCCCCCCCCCCCCCNC(=O)OCCCOC(C)C(Cc1cscn1)OC(=O)OC.
What is the InChIKey of methyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate?
The InChIKey is PJSIHKAFEOTLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N2O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-32-30(34)38-23-20-22-37-27(2)29(39-31(35)36-3)24-28-25-40-26-33-28/h25-27,29H,4-24H2,1-3H3,(H,32,34).
What are the key properties of methyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate?
methyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate has a molecular weight of 584.86 g/mol, XLogP of 8.62, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate is sourced from PubChem (CID 173340268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).