[2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoyloxy)propyl] N-octadecylcarbamate

C28H51N3O5S — CID 19829230

IUPAC[2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoyloxy)propyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCc1cscn1)OC
InChIInChI=1S/C28H51N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-27(32)35-21-26(34-2)22-36-28(33)30-20-25-23-37-24-31-25/h23-24,26H,3-22H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyKPYRBLWXOWIMMU-UHFFFAOYSA-N
MW541.80 g/mol
LogP7.37
Rot. Bonds24

About [2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoyloxy)propyl] N-octadecylcarbamate

[2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoyloxy)propyl] N-octadecylcarbamate (PubChem CID 19829230) has the molecular formula C28H51N3O5S and a molecular weight of 541.80 g/mol. Its IUPAC name is [2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoyloxy)propyl] N-octadecylcarbamate.

Molecular Properties

Compound Name[2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoyloxy)propyl] N-octadecylcarbamate
PubChem CID19829230
Molecular FormulaC28H51N3O5S
Molecular Weight541.80 g/mol
Exact Mass541.35
IUPAC Name[2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoyloxy)propyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCc1cscn1)OC
InChIInChI=1S/C28H51N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-27(32)35-21-26(34-2)22-36-28(33)30-20-25-23-37-24-31-25/h23-24,26H,3-22H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyKPYRBLWXOWIMMU-UHFFFAOYSA-N
XLogP7.37
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.80
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoyloxy)propyl] N-octadecylcarbamate?
The IUPAC name of [2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoyloxy)propyl] N-octadecylcarbamate (CID 19829230) is [2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoyloxy)propyl] N-octadecylcarbamate.
What is the SMILES notation for [2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoyloxy)propyl] N-octadecylcarbamate?
The canonical SMILES for [2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoyloxy)propyl] N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCc1cscn1)OC.
What is the InChIKey of [2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoyloxy)propyl] N-octadecylcarbamate?
The InChIKey is KPYRBLWXOWIMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-27(32)35-21-26(34-2)22-36-28(33)30-20-25-23-37-24-31-25/h23-24,26H,3-22H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of [2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoyloxy)propyl] N-octadecylcarbamate?
[2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoyloxy)propyl] N-octadecylcarbamate has a molecular weight of 541.80 g/mol, XLogP of 7.37, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoyloxy)propyl] N-octadecylcarbamate is sourced from PubChem (CID 19829230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).