ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate

C22H28N2O5S — CID 55478756

IUPACethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)Cc1ccc2c(c1)OCCO2)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C22H28N2O5S/c1-4-6-7-10-24(22-23-15(3)20(30-22)21(26)27-5-2)19(25)14-16-8-9-17-18(13-16)29-12-11-28-17/h8-9,13H,4-7,10-12,14H2,1-3H3
InChIKeySSCBFNABSRTDBB-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.17
Rot. Bonds9

About ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55478756) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55478756
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Nameethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)Cc1ccc2c(c1)OCCO2)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C22H28N2O5S/c1-4-6-7-10-24(22-23-15(3)20(30-22)21(26)27-5-2)19(25)14-16-8-9-17-18(13-16)29-12-11-28-17/h8-9,13H,4-7,10-12,14H2,1-3H3
InChIKeySSCBFNABSRTDBB-UHFFFAOYSA-N
XLogP4.17
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-methyl-2-[[4-(oxolan-2-ylmethoxy)benzoyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 55478680
ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 24582478
ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478685
ethyl 2-[butyl-(3-chlorobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19589750
ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55477841
ethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478442
ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55758341
ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478524
ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478355
ethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 55735698
ethyl 2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55579907
N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide
CID 86976342

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55478756) is ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCN(C(=O)Cc1ccc2c(c1)OCCO2)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is SSCBFNABSRTDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-4-6-7-10-24(22-23-15(3)20(30-22)21(26)27-5-2)19(25)14-16-8-9-17-18(13-16)29-12-11-28-17/h8-9,13H,4-7,10-12,14H2,1-3H3.
What are the key properties of ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55478756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).