[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate

C28H29N3O3S — CID 27803264

IUPAC[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2cc(C(C)C)nc3ccccc23)cs1)c1c(C)cc(C)cc1C
InChIInChI=1S/C28H29N3O3S/c1-16(2)25-13-23(22-9-7-8-10-24(22)30-25)27(33)34-14-21-15-35-28(29-21)31(20(6)32)26-18(4)11-17(3)12-19(26)5/h7-13,15-16H,14H2,1-6H3
InChIKeyRFSSUYJWRCBFNR-UHFFFAOYSA-N
MW487.63 g/mol
LogP6.78
Rot. Bonds6

About [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate

[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate (PubChem CID 27803264) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate
PubChem CID27803264
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2cc(C(C)C)nc3ccccc23)cs1)c1c(C)cc(C)cc1C
InChIInChI=1S/C28H29N3O3S/c1-16(2)25-13-23(22-9-7-8-10-24(22)30-25)27(33)34-14-21-15-35-28(29-21)31(20(6)32)26-18(4)11-17(3)12-19(26)5/h7-13,15-16H,14H2,1-6H3
InChIKeyRFSSUYJWRCBFNR-UHFFFAOYSA-N
XLogP6.78
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-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

[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837823
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate
CID 16596147
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate
CID 31985817
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 55313658
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate
CID 42016446
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate
CID 7508511
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-propan-2-ylquinoline-4-carboxylate
CID 51210301
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 31203741
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-propan-2-ylquinoline-4-carboxylate
CID 18199717
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 41406540

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate (CID 27803264) is [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate is CC(=O)N(c1nc(COC(=O)c2cc(C(C)C)nc3ccccc23)cs1)c1c(C)cc(C)cc1C.
What is the InChIKey of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate?
The InChIKey is RFSSUYJWRCBFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-16(2)25-13-23(22-9-7-8-10-24(22)30-25)27(33)34-14-21-15-35-28(29-21)31(20(6)32)26-18(4)11-17(3)12-19(26)5/h7-13,15-16H,14H2,1-6H3.
What are the key properties of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate?
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate has a molecular weight of 487.63 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 27803264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).