ethyl (1S,2R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylate

C20H26N2O3S — CID 58456291

IUPACethyl (1S,2R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@](O)(c2ncc(-c3cc(C)cc(N)c3)s2)C[C@H]1C
InChIInChI=1S/C20H26N2O3S/c1-4-25-18(23)16-5-6-20(24,10-13(16)3)19-22-11-17(26-19)14-7-12(2)8-15(21)9-14/h7-9,11,13,16,24H,4-6,10,21H2,1-3H3/t13-,16+,20-/m1/s1
InChIKeyLWNGMGZSEOZTOV-JOTOCRJQSA-N
MW374.51 g/mol
LogP3.89
Rot. Bonds4

About ethyl (1S,2R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylate

ethyl (1S,2R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylate (PubChem CID 58456291) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is ethyl (1S,2R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylate
PubChem CID58456291
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Nameethyl (1S,2R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@](O)(c2ncc(-c3cc(C)cc(N)c3)s2)C[C@H]1C
InChIInChI=1S/C20H26N2O3S/c1-4-25-18(23)16-5-6-20(24,10-13(16)3)19-22-11-17(26-19)14-7-12(2)8-15(21)9-14/h7-9,11,13,16,24H,4-6,10,21H2,1-3H3/t13-,16+,20-/m1/s1
InChIKeyLWNGMGZSEOZTOV-JOTOCRJQSA-N
XLogP3.89
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylate (CID 58456291) is ethyl (1S,2R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylate is CCOC(=O)[C@H]1CC[C@](O)(c2ncc(-c3cc(C)cc(N)c3)s2)C[C@H]1C.
What is the InChIKey of ethyl (1S,2R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylate?
The InChIKey is LWNGMGZSEOZTOV-JOTOCRJQSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-4-25-18(23)16-5-6-20(24,10-13(16)3)19-22-11-17(26-19)14-7-12(2)8-15(21)9-14/h7-9,11,13,16,24H,4-6,10,21H2,1-3H3/t13-,16+,20-/m1/s1.
What are the key properties of ethyl (1S,2R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylate?
ethyl (1S,2R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylate has a molecular weight of 374.51 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 58456291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).