[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C23H28N2O3S — CID 11932792

IUPAC[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCCc1ccccc1N(C(C)=O)c1nc(COC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)cs1
InChIInChI=1S/C23H28N2O3S/c1-3-17-6-4-5-7-21(17)25(15(2)26)23-24-20(14-29-23)13-28-22(27)12-19-11-16-8-9-18(19)10-16/h4-7,14,16,18-19H,3,8-13H2,1-2H3/t16-,18+,19-/m0/s1
InChIKeyRFHUSYBYVABYBX-UHOSZYNNSA-N
MW412.56 g/mol
LogP5.26
Rot. Bonds7

About [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11932792) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11932792
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCCc1ccccc1N(C(C)=O)c1nc(COC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)cs1
InChIInChI=1S/C23H28N2O3S/c1-3-17-6-4-5-7-21(17)25(15(2)26)23-24-20(14-29-23)13-28-22(27)12-19-11-16-8-9-18(19)10-16/h4-7,14,16,18-19H,3,8-13H2,1-2H3/t16-,18+,19-/m0/s1
InChIKeyRFHUSYBYVABYBX-UHOSZYNNSA-N
XLogP5.26
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556481
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916597
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 4-propan-2-ylbenzoate
CID 7969107
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-methylfuran-3-carboxylate
CID 8969978
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate
CID 16527883
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxy-5-methylbenzoate
CID 18089263
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321837
(5-phenyl-1,2-oxazol-3-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937894
N-[4-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 78822809
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate
CID 8519864
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11930640
N-[4-[[4-(4-cyanophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 38902175

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11932792) is [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is CCc1ccccc1N(C(C)=O)c1nc(COC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)cs1.
What is the InChIKey of [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is RFHUSYBYVABYBX-UHOSZYNNSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-3-17-6-4-5-7-21(17)25(15(2)26)23-24-20(14-29-23)13-28-22(27)12-19-11-16-8-9-18(19)10-16/h4-7,14,16,18-19H,3,8-13H2,1-2H3/t16-,18+,19-/m0/s1.
What are the key properties of [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 412.56 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11932792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).