cis-methyl (1S,4R)-4-[5-[3-(acetyloxymethyl)-5-aminophenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate

C22H28N2O5S — CID 58456151

IUPACcis-methyl (1S,4R)-4-[5-[3-(acetyloxymethyl)-5-aminophenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@](O)(c2ncc(-c3cc(N)cc(COC(C)=O)c3)s2)CC1(C)C
InChIInChI=1S/C22H28N2O5S/c1-13(25)29-11-14-7-15(9-16(23)8-14)18-10-24-20(30-18)22(27)6-5-17(19(26)28-4)21(2,3)12-22/h7-10,17,27H,5-6,11-12,23H2,1-4H3/t17-,22-/m1/s1
InChIKeyXZSQQCWINVVFDL-VGOFRKELSA-N
MW432.54 g/mol
LogP3.64
Rot. Bonds5

About cis-methyl (1S,4R)-4-[5-[3-(acetyloxymethyl)-5-aminophenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate

cis-methyl (1S,4R)-4-[5-[3-(acetyloxymethyl)-5-aminophenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate (PubChem CID 58456151) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is cis-methyl (1S,4R)-4-[5-[3-(acetyloxymethyl)-5-aminophenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,4R)-4-[5-[3-(acetyloxymethyl)-5-aminophenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
PubChem CID58456151
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Namecis-methyl (1S,4R)-4-[5-[3-(acetyloxymethyl)-5-aminophenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@](O)(c2ncc(-c3cc(N)cc(COC(C)=O)c3)s2)CC1(C)C
InChIInChI=1S/C22H28N2O5S/c1-13(25)29-11-14-7-15(9-16(23)8-14)18-10-24-20(30-18)22(27)6-5-17(19(26)28-4)21(2,3)12-22/h7-10,17,27H,5-6,11-12,23H2,1-4H3/t17-,22-/m1/s1
InChIKeyXZSQQCWINVVFDL-VGOFRKELSA-N
XLogP3.64
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,4R)-4-[5-[3-(acetyloxymethyl)-5-aminophenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,4R)-4-[5-[3-(acetyloxymethyl)-5-aminophenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate (CID 58456151) is cis-methyl (1S,4R)-4-[5-[3-(acetyloxymethyl)-5-aminophenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,4R)-4-[5-[3-(acetyloxymethyl)-5-aminophenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,4R)-4-[5-[3-(acetyloxymethyl)-5-aminophenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate is COC(=O)[C@H]1CC[C@](O)(c2ncc(-c3cc(N)cc(COC(C)=O)c3)s2)CC1(C)C.
What is the InChIKey of cis-methyl (1S,4R)-4-[5-[3-(acetyloxymethyl)-5-aminophenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate?
The InChIKey is XZSQQCWINVVFDL-VGOFRKELSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-13(25)29-11-14-7-15(9-16(23)8-14)18-10-24-20(30-18)22(27)6-5-17(19(26)28-4)21(2,3)12-22/h7-10,17,27H,5-6,11-12,23H2,1-4H3/t17-,22-/m1/s1.
What are the key properties of cis-methyl (1S,4R)-4-[5-[3-(acetyloxymethyl)-5-aminophenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate?
cis-methyl (1S,4R)-4-[5-[3-(acetyloxymethyl)-5-aminophenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,4R)-4-[5-[3-(acetyloxymethyl)-5-aminophenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 58456151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).