N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide

C26H41N3O2S — CID 3122887

IUPACN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide
SMILESCCCCCCCCCCCNC(=O)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C26H41N3O2S/c1-2-3-4-5-6-7-8-9-10-11-27-23(30)24(31)29-25-28-22(18-32-25)26-15-19-12-20(16-26)14-21(13-19)17-26/h18-21H,2-17H2,1H3,(H,27,30)(H,28,29,31)
InChIKeyBBIGZPODGXAYFG-UHFFFAOYSA-N
MW459.70 g/mol
LogP6.20
Rot. Bonds12

About N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide

N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide (PubChem CID 3122887) has the molecular formula C26H41N3O2S and a molecular weight of 459.70 g/mol. Its IUPAC name is N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide.

Molecular Properties

Compound NameN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide
PubChem CID3122887
Molecular FormulaC26H41N3O2S
Molecular Weight459.70 g/mol
Exact Mass459.29
IUPAC NameN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide
SMILESCCCCCCCCCCCNC(=O)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C26H41N3O2S/c1-2-3-4-5-6-7-8-9-10-11-27-23(30)24(31)29-25-28-22(18-32-25)26-15-19-12-20(16-26)14-21(13-19)17-26/h18-21H,2-17H2,1H3,(H,27,30)(H,28,29,31)
InChIKeyBBIGZPODGXAYFG-UHFFFAOYSA-N
XLogP6.20
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.70
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-hexylpropanediamide
CID 3607909
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(dimethylamino)acetamide
CID 42597776
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 4768148
[[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium
CID 4205633
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 2971008
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-methylpyrazole-3-carboxamide
CID 19575135
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide
CID 17020429
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 17404336
N,N'-diheptyloxamide
CID 3417538
N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide
CID 154464806
1-(1-adamantyl)-3-hexylurea
CID 102308549
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 24575832

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide?
The IUPAC name of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide (CID 3122887) is N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide.
What is the SMILES notation for N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide?
The canonical SMILES for N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide is CCCCCCCCCCCNC(=O)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1.
What is the InChIKey of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide?
The InChIKey is BBIGZPODGXAYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O2S/c1-2-3-4-5-6-7-8-9-10-11-27-23(30)24(31)29-25-28-22(18-32-25)26-15-19-12-20(16-26)14-21(13-19)17-26/h18-21H,2-17H2,1H3,(H,27,30)(H,28,29,31).
What are the key properties of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide?
N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide has a molecular weight of 459.70 g/mol, XLogP of 6.20, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide is sourced from PubChem (CID 3122887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).