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

C22H33N3O2S — CID 3607909

IUPACN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-hexylpropanediamide
SMILESCCCCCCNC(=O)CC(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C22H33N3O2S/c1-2-3-4-5-6-23-19(26)10-20(27)25-21-24-18(14-28-21)22-11-15-7-16(12-22)9-17(8-15)13-22/h14-17H,2-13H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyWBFFJICOYBCUMR-UHFFFAOYSA-N
MW403.59 g/mol
LogP4.64
Rot. Bonds9

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

N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-hexylpropanediamide (PubChem CID 3607909) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-hexylpropanediamide.

Molecular Properties

Compound NameN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-hexylpropanediamide
PubChem CID3607909
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC NameN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-hexylpropanediamide
SMILESCCCCCCNC(=O)CC(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C22H33N3O2S/c1-2-3-4-5-6-23-19(26)10-20(27)25-21-24-18(14-28-21)22-11-15-7-16(12-22)9-17(8-15)13-22/h14-17H,2-13H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyWBFFJICOYBCUMR-UHFFFAOYSA-N
XLogP4.64
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide
CID 3122887
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(dimethylamino)acetamide
CID 42597776
3-[2-(1-adamantyl)-1H-imidazol-5-yl]-N-hexylpropanamide
CID 11302785
[[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium
CID 4205633
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 24575832
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 2971008
N-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 24575875
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 24575834
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-(4-methyl-1,3-thiazol-2-yl)tetradecanamide
CID 139176889
N-(4-acetyl-1,3-thiazol-2-yl)decanamide
CID 60729978

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-hexylpropanediamide?
The IUPAC name of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-hexylpropanediamide (CID 3607909) is N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-hexylpropanediamide.
What is the SMILES notation for N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-hexylpropanediamide?
The canonical SMILES for N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-hexylpropanediamide is CCCCCCNC(=O)CC(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1.
What is the InChIKey of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-hexylpropanediamide?
The InChIKey is WBFFJICOYBCUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-2-3-4-5-6-23-19(26)10-20(27)25-21-24-18(14-28-21)22-11-15-7-16(12-22)9-17(8-15)13-22/h14-17H,2-13H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-hexylpropanediamide?
N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-hexylpropanediamide has a molecular weight of 403.59 g/mol, XLogP of 4.64, 9 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-hexylpropanediamide is sourced from PubChem (CID 3607909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).