3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate

C29H54N2O3S — CID 57107544

IUPAC3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate
SMILESCCCCCCCCCCCCCCCC(CC)NC(=O)OCCCOCCCCc1cscn1
InChIInChI=1S/C29H54N2O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-27(4-2)31-29(32)34-24-19-23-33-22-18-17-21-28-25-35-26-30-28/h25-27H,3-24H2,1-2H3,(H,31,32)
InChIKeyUYPDVVWPXREHFO-UHFFFAOYSA-N
MW510.83 g/mol
LogP8.86
Rot. Bonds25

About 3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate

3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate (PubChem CID 57107544) has the molecular formula C29H54N2O3S and a molecular weight of 510.83 g/mol. Its IUPAC name is 3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate.

Molecular Properties

Compound Name3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate
PubChem CID57107544
Molecular FormulaC29H54N2O3S
Molecular Weight510.83 g/mol
Exact Mass510.39
IUPAC Name3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate
SMILESCCCCCCCCCCCCCCCC(CC)NC(=O)OCCCOCCCCc1cscn1
InChIInChI=1S/C29H54N2O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-27(4-2)31-29(32)34-24-19-23-33-22-18-17-21-28-25-35-26-30-28/h25-27H,3-24H2,1-2H3,(H,31,32)
InChIKeyUYPDVVWPXREHFO-UHFFFAOYSA-N
XLogP8.86
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.83
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-heptyl-1,3-thiazole;octane
CID 91422595
[3-(4-hydroxybutoxy)-2-methoxypropyl] N-octadecan-3-ylcarbamate
CID 57056483
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
methyl [3-[3-(octadecylcarbamoyloxy)propoxy]-1-(1,3-thiazol-4-yl)butan-2-yl] carbonate
CID 173340268
2-(2-butoxyethoxy)ethyl hexyl carbonate
CID 87247659
2-(butoxycarbonylamino)octanoic acid
CID 87548518
methyl (2R)-2-[2-(1,3-thiazol-4-yl)ethylamino]butanoate
CID 124604358
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate
CID 138487255
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate?
The IUPAC name of 3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate (CID 57107544) is 3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate.
What is the SMILES notation for 3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate?
The canonical SMILES for 3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate is CCCCCCCCCCCCCCCC(CC)NC(=O)OCCCOCCCCc1cscn1.
What is the InChIKey of 3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate?
The InChIKey is UYPDVVWPXREHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-27(4-2)31-29(32)34-24-19-23-33-22-18-17-21-28-25-35-26-30-28/h25-27H,3-24H2,1-2H3,(H,31,32).
What are the key properties of 3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate?
3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate has a molecular weight of 510.83 g/mol, XLogP of 8.86, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate is sourced from PubChem (CID 57107544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).