[1-[[3-(heptadecylcarbamoyloxy)oxan-2-yl]methoxy]-8-(2H-1,3-thiazol-3-yl)octan-2-yl] acetate

C37H68N2O6S — CID 57037846

IUPAC[1-[[3-(heptadecylcarbamoyloxy)oxan-2-yl]methoxy]-8-(2H-1,3-thiazol-3-yl)octan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCCNC(=O)OC1CCCOC1COCC(CCCCCCN1C=CSC1)OC(C)=O
InChIInChI=1S/C37H68N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-25-38-37(41)45-35-24-22-28-43-36(35)31-42-30-34(44-33(2)40)23-19-16-18-21-26-39-27-29-46-32-39/h27,29,34-36H,3-26,28,30-32H2,1-2H3,(H,38,41)
InChIKeyAVPIDGFXARPVKQ-UHFFFAOYSA-N
MW669.03 g/mol
LogP9.51
Rot. Bonds29

About [1-[[3-(heptadecylcarbamoyloxy)oxan-2-yl]methoxy]-8-(2H-1,3-thiazol-3-yl)octan-2-yl] acetate

[1-[[3-(heptadecylcarbamoyloxy)oxan-2-yl]methoxy]-8-(2H-1,3-thiazol-3-yl)octan-2-yl] acetate (PubChem CID 57037846) has the molecular formula C37H68N2O6S and a molecular weight of 669.03 g/mol. Its IUPAC name is [1-[[3-(heptadecylcarbamoyloxy)oxan-2-yl]methoxy]-8-(2H-1,3-thiazol-3-yl)octan-2-yl] acetate.

Molecular Properties

Compound Name[1-[[3-(heptadecylcarbamoyloxy)oxan-2-yl]methoxy]-8-(2H-1,3-thiazol-3-yl)octan-2-yl] acetate
PubChem CID57037846
Molecular FormulaC37H68N2O6S
Molecular Weight669.03 g/mol
Exact Mass668.48
IUPAC Name[1-[[3-(heptadecylcarbamoyloxy)oxan-2-yl]methoxy]-8-(2H-1,3-thiazol-3-yl)octan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCCNC(=O)OC1CCCOC1COCC(CCCCCCN1C=CSC1)OC(C)=O
InChIInChI=1S/C37H68N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-25-38-37(41)45-35-24-22-28-43-36(35)31-42-30-34(44-33(2)40)23-19-16-18-21-26-39-27-29-46-32-39/h27,29,34-36H,3-26,28,30-32H2,1-2H3,(H,38,41)
InChIKeyAVPIDGFXARPVKQ-UHFFFAOYSA-N
XLogP9.51
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.03
LogP ≤ 59.51
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

[(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate
CID 54520508
(4-tetradecyloxolan-2-yl)methyl N-[5-(2H-1,3-thiazol-3-yl)pentyl]carbamate
CID 56992851
[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide
CID 173361406
3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide
CID 173410739
3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide
CID 173410750
disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride
CID 173093071
methanesulfonate;[2-[[5-[4-(1,3-thiazol-3-ium-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate
CID 19871933
2-[(2S,3R)-3-(heptadecylcarbamoyloxy)oxan-2-yl]-2-(methoxycarbonylamino)-5-(2-methoxyethoxymethoxy)heptanoic acid
CID 67871866
[(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate
CID 18637144
3-butyl-2H-1,3-thiazole
CID 57017681
[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate
CID 146328207
1-cyclohexylethyl N-nonylcarbamate
CID 123611049

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(heptadecylcarbamoyloxy)oxan-2-yl]methoxy]-8-(2H-1,3-thiazol-3-yl)octan-2-yl] acetate?
The IUPAC name of [1-[[3-(heptadecylcarbamoyloxy)oxan-2-yl]methoxy]-8-(2H-1,3-thiazol-3-yl)octan-2-yl] acetate (CID 57037846) is [1-[[3-(heptadecylcarbamoyloxy)oxan-2-yl]methoxy]-8-(2H-1,3-thiazol-3-yl)octan-2-yl] acetate.
What is the SMILES notation for [1-[[3-(heptadecylcarbamoyloxy)oxan-2-yl]methoxy]-8-(2H-1,3-thiazol-3-yl)octan-2-yl] acetate?
The canonical SMILES for [1-[[3-(heptadecylcarbamoyloxy)oxan-2-yl]methoxy]-8-(2H-1,3-thiazol-3-yl)octan-2-yl] acetate is CCCCCCCCCCCCCCCCCNC(=O)OC1CCCOC1COCC(CCCCCCN1C=CSC1)OC(C)=O.
What is the InChIKey of [1-[[3-(heptadecylcarbamoyloxy)oxan-2-yl]methoxy]-8-(2H-1,3-thiazol-3-yl)octan-2-yl] acetate?
The InChIKey is AVPIDGFXARPVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-25-38-37(41)45-35-24-22-28-43-36(35)31-42-30-34(44-33(2)40)23-19-16-18-21-26-39-27-29-46-32-39/h27,29,34-36H,3-26,28,30-32H2,1-2H3,(H,38,41).
What are the key properties of [1-[[3-(heptadecylcarbamoyloxy)oxan-2-yl]methoxy]-8-(2H-1,3-thiazol-3-yl)octan-2-yl] acetate?
[1-[[3-(heptadecylcarbamoyloxy)oxan-2-yl]methoxy]-8-(2H-1,3-thiazol-3-yl)octan-2-yl] acetate has a molecular weight of 669.03 g/mol, XLogP of 9.51, 29 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(heptadecylcarbamoyloxy)oxan-2-yl]methoxy]-8-(2H-1,3-thiazol-3-yl)octan-2-yl] acetate is sourced from PubChem (CID 57037846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).