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

C20H22N2O3S — CID 31166959

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R)-cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)[C@H]3CC=CCC3)cs2)cc1
InChIInChI=1S/C20H22N2O3S/c1-14-7-9-16(10-8-14)21-18(23)11-19-22-17(13-26-19)12-25-20(24)15-5-3-2-4-6-15/h2-3,7-10,13,15H,4-6,11-12H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyDMLVHODFSUOKQW-HNNXBMFYSA-N
MW370.47 g/mol
LogP4.03
Rot. Bonds6

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

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 31166959) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID31166959
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R)-cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)[C@H]3CC=CCC3)cs2)cc1
InChIInChI=1S/C20H22N2O3S/c1-14-7-9-16(10-8-14)21-18(23)11-19-22-17(13-26-19)12-25-20(24)15-5-3-2-4-6-15/h2-3,7-10,13,15H,4-6,11-12H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyDMLVHODFSUOKQW-HNNXBMFYSA-N
XLogP4.03
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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 2-cyclohexylacetate
CID 42976557
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate
CID 8519736
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98682268
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
CID 42984799
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 (E)-but-2-enoate
CID 7981169
[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
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878465
1-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide
CID 8530687
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl furan-2-carboxylate
CID 2662246

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R)-cyclohex-3-ene-1-carboxylate (CID 31166959) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R)-cyclohex-3-ene-1-carboxylate is Cc1ccc(NC(=O)Cc2nc(COC(=O)[C@H]3CC=CCC3)cs2)cc1.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is DMLVHODFSUOKQW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-14-7-9-16(10-8-14)21-18(23)11-19-22-17(13-26-19)12-25-20(24)15-5-3-2-4-6-15/h2-3,7-10,13,15H,4-6,11-12H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R)-cyclohex-3-ene-1-carboxylate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 4.03, 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 (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 31166959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).