ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate

C21H28N2O3S — CID 60553070

IUPACethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)c1cccc(C)c1C)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C21H28N2O3S/c1-6-8-9-13-23(19(24)17-12-10-11-14(3)15(17)4)21-22-16(5)18(27-21)20(25)26-7-2/h10-12H,6-9,13H2,1-5H3
InChIKeyAKHQATBBAYINIX-UHFFFAOYSA-N
MW388.53 g/mol
LogP5.08
Rot. Bonds8

About ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 60553070) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID60553070
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Nameethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)c1cccc(C)c1C)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C21H28N2O3S/c1-6-8-9-13-23(19(24)17-12-10-11-14(3)15(17)4)21-22-16(5)18(27-21)20(25)26-7-2/h10-12H,6-9,13H2,1-5H3
InChIKeyAKHQATBBAYINIX-UHFFFAOYSA-N
XLogP5.08
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55579907
ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478355
ethyl 2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478086
ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478756
ethyl 4-methyl-2-[[4-(oxolan-2-ylmethoxy)benzoyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 55478680
ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478685
ethyl 4-methyl-2-[propyl-[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 17026452
ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 24582478
ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478524
ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate
CID 30037998

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 60553070) is ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCN(C(=O)c1cccc(C)c1C)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is AKHQATBBAYINIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-6-8-9-13-23(19(24)17-12-10-11-14(3)15(17)4)21-22-16(5)18(27-21)20(25)26-7-2/h10-12H,6-9,13H2,1-5H3.
What are the key properties of ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 388.53 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60553070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).