trans-methyl (1R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate

C20H26N2O3S — CID 67432626

IUPACtrans-methyl (1R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@](O)(c2ncc(-c3cc(C)cc(N)c3)s2)CC1(C)C
InChIInChI=1S/C20H26N2O3S/c1-12-7-13(9-14(21)8-12)16-10-22-18(26-16)20(24)6-5-15(17(23)25-4)19(2,3)11-20/h7-10,15,24H,5-6,11,21H2,1-4H3/t15-,20+/m0/s1
InChIKeyDLOSUTWSYDYQGR-MGPUTAFESA-N
MW374.51 g/mol
LogP3.89
Rot. Bonds3

About trans-methyl (1R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate

trans-methyl (1R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate (PubChem CID 67432626) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is trans-methyl (1R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
PubChem CID67432626
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Nametrans-methyl (1R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@](O)(c2ncc(-c3cc(C)cc(N)c3)s2)CC1(C)C
InChIInChI=1S/C20H26N2O3S/c1-12-7-13(9-14(21)8-12)16-10-22-18(26-16)20(24)6-5-15(17(23)25-4)19(2,3)11-20/h7-10,15,24H,5-6,11,21H2,1-4H3/t15-,20+/m0/s1
InChIKeyDLOSUTWSYDYQGR-MGPUTAFESA-N
XLogP3.89
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
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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Related Compounds

methyl (4R)-4-[5-[3-(acetyloxymethyl)-5-aminophenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 149317151
methyl 4-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 67250082
cis-methyl (1R,4S)-4-[5-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylamino)-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 122670161
cis-methyl (1S,4R)-4-[5-[3-[(4-ethenylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 67432572
methyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 67429606
cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide
CID 67431483
4-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
CID 67248815
cis-(1S,4R)-4-[5-[3-[(1-cyclobutyl-1,2,4-triazol-3-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
CID 118165819
cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 67430714
cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(6-methyl-1,7-naphthyridin-8-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 122670160
cis-(1S,4R)-4-hydroxy-4-[5-[3-[[4-[(1S)-1-hydroxyethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
CID 67430902
cis-(1R,4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
CID 67249490

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate (CID 67432626) is trans-methyl (1R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate is COC(=O)[C@@H]1CC[C@](O)(c2ncc(-c3cc(C)cc(N)c3)s2)CC1(C)C.
What is the InChIKey of trans-methyl (1R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate?
The InChIKey is DLOSUTWSYDYQGR-MGPUTAFESA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-12-7-13(9-14(21)8-12)16-10-22-18(26-16)20(24)6-5-15(17(23)25-4)19(2,3)11-20/h7-10,15,24H,5-6,11,21H2,1-4H3/t15-,20+/m0/s1.
What are the key properties of trans-methyl (1R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate?
trans-methyl (1R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate has a molecular weight of 374.51 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,4R)-4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 67432626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).