ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate

C26H39N3O3S — CID 58791824

IUPACethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate
SMILESCCCCCCCCOc1ccc(Nc2nc(CN3CCC(C(=O)OCC)CC3)cs2)cc1
InChIInChI=1S/C26H39N3O3S/c1-3-5-6-7-8-9-18-32-24-12-10-22(11-13-24)27-26-28-23(20-33-26)19-29-16-14-21(15-17-29)25(30)31-4-2/h10-13,20-21H,3-9,14-19H2,1-2H3,(H,27,28)
InChIKeyGXRXHWACSWQCGE-UHFFFAOYSA-N
MW473.68 g/mol
LogP6.40
Rot. Bonds14

About ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate (PubChem CID 58791824) has the molecular formula C26H39N3O3S and a molecular weight of 473.68 g/mol. Its IUPAC name is ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate
PubChem CID58791824
Molecular FormulaC26H39N3O3S
Molecular Weight473.68 g/mol
Exact Mass473.27
IUPAC Nameethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate
SMILESCCCCCCCCOc1ccc(Nc2nc(CN3CCC(C(=O)OCC)CC3)cs2)cc1
InChIInChI=1S/C26H39N3O3S/c1-3-5-6-7-8-9-18-32-24-12-10-22(11-13-24)27-26-28-23(20-33-26)19-29-16-14-21(15-17-29)25(30)31-4-2/h10-13,20-21H,3-9,14-19H2,1-2H3,(H,27,28)
InChIKeyGXRXHWACSWQCGE-UHFFFAOYSA-N
XLogP6.40
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
CID 58791843
1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 58791317
ethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate
CID 21202811
4-butoxy-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30183318
ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate
CID 39894500
2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 82030619
ethyl 1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate
CID 3974706
1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol
CID 58791597
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839
1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 58792009
4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane
CID 143328801
4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine
CID 58791980

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate (CID 58791824) is ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate is CCCCCCCCOc1ccc(Nc2nc(CN3CCC(C(=O)OCC)CC3)cs2)cc1.
What is the InChIKey of ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate?
The InChIKey is GXRXHWACSWQCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3S/c1-3-5-6-7-8-9-18-32-24-12-10-22(11-13-24)27-26-28-23(20-33-26)19-29-16-14-21(15-17-29)25(30)31-4-2/h10-13,20-21H,3-9,14-19H2,1-2H3,(H,27,28).
What are the key properties of ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate has a molecular weight of 473.68 g/mol, XLogP of 6.40, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 58791824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).