[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C28H27N3O3S — CID 24631235

IUPAC[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC1CCc2nc3ccccc3c(C(=O)OCc3csc(CC(=O)NCc4ccccc4)n3)c2C1
InChIInChI=1S/C28H27N3O3S/c1-18-11-12-24-22(13-18)27(21-9-5-6-10-23(21)31-24)28(33)34-16-20-17-35-26(30-20)14-25(32)29-15-19-7-3-2-4-8-19/h2-10,17-18H,11-16H2,1H3,(H,29,32)
InChIKeyCDMNHJGCMGOVIP-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.03
Rot. Bonds7

About [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 24631235) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID24631235
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC1CCc2nc3ccccc3c(C(=O)OCc3csc(CC(=O)NCc4ccccc4)n3)c2C1
InChIInChI=1S/C28H27N3O3S/c1-18-11-12-24-22(13-18)27(21-9-5-6-10-23(21)31-24)28(33)34-16-20-17-35-26(30-20)14-25(32)29-15-19-7-3-2-4-8-19/h2-10,17-18H,11-16H2,1H3,(H,29,32)
InChIKeyCDMNHJGCMGOVIP-UHFFFAOYSA-N
XLogP5.03
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate with MolForge

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Related Compounds

(4-methoxycarbonylphenyl)methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4002903
[2-oxo-2-(propylamino)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2599503
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2102887
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9139142
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3578812
phenacyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2490463
phenacyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4145208
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2696059
[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2631999
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2428411
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 18130518
[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 8007709

Frequently Asked Questions

What is the IUPAC name of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 24631235) is [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is CC1CCc2nc3ccccc3c(C(=O)OCc3csc(CC(=O)NCc4ccccc4)n3)c2C1.
What is the InChIKey of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is CDMNHJGCMGOVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-18-11-12-24-22(13-18)27(21-9-5-6-10-23(21)31-24)28(33)34-16-20-17-35-26(30-20)14-25(32)29-15-19-7-3-2-4-8-19/h2-10,17-18H,11-16H2,1H3,(H,29,32).
What are the key properties of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 24631235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).