[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate

C24H28N2O3S — CID 8519736

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)C3C4CC5CC(C4)CC3C5)cs2)cc1
InChIInChI=1S/C24H28N2O3S/c1-14-2-4-19(5-3-14)25-21(27)11-22-26-20(13-30-22)12-29-24(28)23-17-7-15-6-16(9-17)10-18(23)8-15/h2-5,13,15-18,23H,6-12H2,1H3,(H,25,27)
InChIKeyFZTVAGWUOMSYIM-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.75
Rot. Bonds6

About [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate (PubChem CID 8519736) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate
PubChem CID8519736
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)C3C4CC5CC(C4)CC3C5)cs2)cc1
InChIInChI=1S/C24H28N2O3S/c1-14-2-4-19(5-3-14)25-21(27)11-22-26-20(13-30-22)12-29-24(28)23-17-7-15-6-16(9-17)10-18(23)8-15/h2-5,13,15-18,23H,6-12H2,1H3,(H,25,27)
InChIKeyFZTVAGWUOMSYIM-UHFFFAOYSA-N
XLogP4.75
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98682268
trans-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020526
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R)-cyclohex-3-ene-1-carboxylate
CID 31166959
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-cyclohexylacetate
CID 42976557
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-but-2-enoate
CID 7981169
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
CID 42984799
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-pent-2-enoate
CID 18281840
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837960
4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46680850
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878465
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate
CID 8758822
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate
CID 18100184

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate (CID 8519736) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate is Cc1ccc(NC(=O)Cc2nc(COC(=O)C3C4CC5CC(C4)CC3C5)cs2)cc1.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate?
The InChIKey is FZTVAGWUOMSYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-14-2-4-19(5-3-14)25-21(27)11-22-26-20(13-30-22)12-29-24(28)23-17-7-15-6-16(9-17)10-18(23)8-15/h2-5,13,15-18,23H,6-12H2,1H3,(H,25,27).
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate has a molecular weight of 424.57 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate is sourced from PubChem (CID 8519736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).