1-[(1S,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexyl]ethanone

C20H26N2O2S — CID 58456269

IUPAC1-[(1S,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexyl]ethanone
SMILESCC(=O)[C@H]1CC[C@](O)(c2ncc(-c3cc(C)cc(N)c3)s2)CC1(C)C
InChIInChI=1S/C20H26N2O2S/c1-12-7-14(9-15(21)8-12)17-10-22-18(25-17)20(24)6-5-16(13(2)23)19(3,4)11-20/h7-10,16,24H,5-6,11,21H2,1-4H3/t16-,20-/m1/s1
InChIKeyWXLRUMCVYWYKRF-OXQOHEQNSA-N
MW358.51 g/mol
LogP4.30
Rot. Bonds3

About 1-[(1S,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexyl]ethanone

1-[(1S,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexyl]ethanone (PubChem CID 58456269) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[(1S,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexyl]ethanone
PubChem CID58456269
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-[(1S,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexyl]ethanone
SMILESCC(=O)[C@H]1CC[C@](O)(c2ncc(-c3cc(C)cc(N)c3)s2)CC1(C)C
InChIInChI=1S/C20H26N2O2S/c1-12-7-14(9-15(21)8-12)17-10-22-18(25-17)20(24)6-5-16(13(2)23)19(3,4)11-20/h7-10,16,24H,5-6,11,21H2,1-4H3/t16-,20-/m1/s1
InChIKeyWXLRUMCVYWYKRF-OXQOHEQNSA-N
XLogP4.30
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexyl]ethanone?
The IUPAC name of 1-[(1S,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexyl]ethanone (CID 58456269) is 1-[(1S,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexyl]ethanone.
What is the SMILES notation for 1-[(1S,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexyl]ethanone?
The canonical SMILES for 1-[(1S,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexyl]ethanone is CC(=O)[C@H]1CC[C@](O)(c2ncc(-c3cc(C)cc(N)c3)s2)CC1(C)C.
What is the InChIKey of 1-[(1S,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexyl]ethanone?
The InChIKey is WXLRUMCVYWYKRF-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-12-7-14(9-15(21)8-12)17-10-22-18(25-17)20(24)6-5-16(13(2)23)19(3,4)11-20/h7-10,16,24H,5-6,11,21H2,1-4H3/t16-,20-/m1/s1.
What are the key properties of 1-[(1S,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexyl]ethanone?
1-[(1S,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexyl]ethanone has a molecular weight of 358.51 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexyl]ethanone is sourced from PubChem (CID 58456269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).