N-[(1S,2S)-2-acetamidocyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide

C21H27N3O3S — CID 93014575

IUPACN-[(1S,2S)-2-acetamidocyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1csc(COc2cc(C)cc(C)c2)n1
InChIInChI=1S/C21H27N3O3S/c1-13-8-14(2)10-16(9-13)27-11-20-23-19(12-28-20)21(26)24-18-7-5-4-6-17(18)22-15(3)25/h8-10,12,17-18H,4-7,11H2,1-3H3,(H,22,25)(H,24,26)/t17-,18-/m0/s1
InChIKeyNDNWXBDJSXPZDX-ROUUACIJSA-N
MW401.53 g/mol
LogP3.52
Rot. Bonds6

About N-[(1S,2S)-2-acetamidocyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[(1S,2S)-2-acetamidocyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 93014575) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[(1S,2S)-2-acetamidocyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-acetamidocyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
PubChem CID93014575
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[(1S,2S)-2-acetamidocyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1csc(COc2cc(C)cc(C)c2)n1
InChIInChI=1S/C21H27N3O3S/c1-13-8-14(2)10-16(9-13)27-11-20-23-19(12-28-20)21(26)24-18-7-5-4-6-17(18)22-15(3)25/h8-10,12,17-18H,4-7,11H2,1-3H3,(H,22,25)(H,24,26)/t17-,18-/m0/s1
InChIKeyNDNWXBDJSXPZDX-ROUUACIJSA-N
XLogP3.52
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-acetamidocyclohexyl)-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46105992
2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014599
2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014586
2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014867
N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014856
N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014592
2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[(2-phenylacetyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014469
N-[2-[(4-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879965
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,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014451
N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014458
N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014537

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-acetamidocyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1S,2S)-2-acetamidocyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 93014575) is N-[(1S,2S)-2-acetamidocyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-acetamidocyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-acetamidocyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide is CC(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1csc(COc2cc(C)cc(C)c2)n1.
What is the InChIKey of N-[(1S,2S)-2-acetamidocyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NDNWXBDJSXPZDX-ROUUACIJSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-13-8-14(2)10-16(9-13)27-11-20-23-19(12-28-20)21(26)24-18-7-5-4-6-17(18)22-15(3)25/h8-10,12,17-18H,4-7,11H2,1-3H3,(H,22,25)(H,24,26)/t17-,18-/m0/s1.
What are the key properties of N-[(1S,2S)-2-acetamidocyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
N-[(1S,2S)-2-acetamidocyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-acetamidocyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).