[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate

C25H23N3O4S — CID 31203741

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cs1
InChIInChI=1S/C25H23N3O4S/c1-4-28(16(2)29)25-26-18(15-33-25)14-32-24(30)21-13-23(17-9-11-19(31-3)12-10-17)27-22-8-6-5-7-20(21)22/h5-13,15H,4,14H2,1-3H3
InChIKeyQJLUCHZLQLLUIK-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.10
Rot. Bonds7

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate (PubChem CID 31203741) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
PubChem CID31203741
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cs1
InChIInChI=1S/C25H23N3O4S/c1-4-28(16(2)29)25-26-18(15-33-25)14-32-24(30)21-13-23(17-9-11-19(31-3)12-10-17)27-22-8-6-5-7-20(21)22/h5-13,15H,4,14H2,1-3H3
InChIKeyQJLUCHZLQLLUIK-UHFFFAOYSA-N
XLogP5.10
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate with MolForge

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3907572
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2647320
(2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2568832
(1,3-dioxoisoindol-2-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 3995966
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 31202064
[2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 23988368
[2-(benzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2335668
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 23994526
(2-chloro-6-fluorophenyl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2433435
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(2-methoxyphenoxy)acetate
CID 31204519
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate
CID 31201180
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 27315830

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate (CID 31203741) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate is CCN(C(C)=O)c1nc(COC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The InChIKey is QJLUCHZLQLLUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-4-28(16(2)29)25-26-18(15-33-25)14-32-24(30)21-13-23(17-9-11-19(31-3)12-10-17)27-22-8-6-5-7-20(21)22/h5-13,15H,4,14H2,1-3H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 31203741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).