2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

C28H33N3O4S — CID 93014586

IUPAC2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CC(=O)N[C@H]2CCCC[C@H]2NC(=O)c2csc(COc3cc(C)cc(C)c3)n2)cc1
InChIInChI=1S/C28H33N3O4S/c1-18-12-19(2)14-22(13-18)35-16-27-30-25(17-36-27)28(33)31-24-7-5-4-6-23(24)29-26(32)15-20-8-10-21(34-3)11-9-20/h8-14,17,23-24H,4-7,15-16H2,1-3H3,(H,29,32)(H,31,33)/t23-,24+/m0/s1
InChIKeyOMZUGKNXTZXZSA-BJKOFHAPSA-N
MW507.66 g/mol
LogP4.75
Rot. Bonds9

About 2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 93014586) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
PubChem CID93014586
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CC(=O)N[C@H]2CCCC[C@H]2NC(=O)c2csc(COc3cc(C)cc(C)c3)n2)cc1
InChIInChI=1S/C28H33N3O4S/c1-18-12-19(2)14-22(13-18)35-16-27-30-25(17-36-27)28(33)31-24-7-5-4-6-23(24)29-26(32)15-20-8-10-21(34-3)11-9-20/h8-14,17,23-24H,4-7,15-16H2,1-3H3,(H,29,32)(H,31,33)/t23-,24+/m0/s1
InChIKeyOMZUGKNXTZXZSA-BJKOFHAPSA-N
XLogP4.75
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-acetamidocyclohexyl)-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46105992
N-[(1S,2S)-2-acetamidocyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014575
2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014599
2-[(4-methylphenoxy)methyl]-N-[(1R,2R)-2-[(2-phenylacetyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014468
2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[(2-phenylacetyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014469
2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014867
N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014592
N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014856
2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014451
N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014537
N-[2-[(4-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879965
N-[(1S,2R)-2-(3-methylbutanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014634

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (CID 93014586) is 2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is COc1ccc(CC(=O)N[C@H]2CCCC[C@H]2NC(=O)c2csc(COc3cc(C)cc(C)c3)n2)cc1.
What is the InChIKey of 2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The InChIKey is OMZUGKNXTZXZSA-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-18-12-19(2)14-22(13-18)35-16-27-30-25(17-36-27)28(33)31-24-7-5-4-6-23(24)29-26(32)15-20-8-10-21(34-3)11-9-20/h8-14,17,23-24H,4-7,15-16H2,1-3H3,(H,29,32)(H,31,33)/t23-,24+/m0/s1.
What are the key properties of 2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).