ethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate

C20H23N3O5S — CID 55595868

IUPACethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCCOc2ccc3c(c2)CCC(=O)N3)n1
InChIInChI=1S/C20H23N3O5S/c1-2-27-19(26)11-14-12-29-20(21-14)23-17(24)4-3-9-28-15-6-7-16-13(10-15)5-8-18(25)22-16/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyDMPOBOMSRQHPJX-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.93
Rot. Bonds9

About ethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 55595868) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is ethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID55595868
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Nameethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCCOc2ccc3c(c2)CCC(=O)N3)n1
InChIInChI=1S/C20H23N3O5S/c1-2-27-19(26)11-14-12-29-20(21-14)23-17(24)4-3-9-28-15-6-7-16-13(10-15)5-8-18(25)22-16/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyDMPOBOMSRQHPJX-UHFFFAOYSA-N
XLogP2.93
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 2072295
ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate
CID 19237070
N-(5-amino-2-methylphenyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide;hydrochloride
CID 120568933
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide
CID 112816940
N-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 86580849
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
ethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate
CID 60584890
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
3-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]butanoic acid
CID 119221434
ethyl N-[4-methyl-1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]pentan-2-yl]carbamate
CID 55673887
N-[2-(methylamino)ethyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide;hydrochloride
CID 119501892
ethyl 2-[2-[4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 30341383

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate (CID 55595868) is ethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CCCOc2ccc3c(c2)CCC(=O)N3)n1.
What is the InChIKey of ethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is DMPOBOMSRQHPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-2-27-19(26)11-14-12-29-20(21-14)23-17(24)4-3-9-28-15-6-7-16-13(10-15)5-8-18(25)22-16/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,22,25)(H,21,23,24).
What are the key properties of ethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 417.49 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 55595868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).