2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide

C23H31N3O3S — CID 93014451

IUPAC2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCCCCC(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccc(C)cc2)n1
InChIInChI=1S/C23H31N3O3S/c1-3-4-9-21(27)24-18-7-5-6-8-19(18)26-23(28)20-15-30-22(25-20)14-29-17-12-10-16(2)11-13-17/h10-13,15,18-19H,3-9,14H2,1-2H3,(H,24,27)(H,26,28)/t18-,19-/m0/s1
InChIKeyNAJBEUJQYKACAU-OALUTQOASA-N
MW429.59 g/mol
LogP4.38
Rot. Bonds9

About 2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide

2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 93014451) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
PubChem CID93014451
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCCCCC(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccc(C)cc2)n1
InChIInChI=1S/C23H31N3O3S/c1-3-4-9-21(27)24-18-7-5-6-8-19(18)26-23(28)20-15-30-22(25-20)14-29-17-12-10-16(2)11-13-17/h10-13,15,18-19H,3-9,14H2,1-2H3,(H,24,27)(H,26,28)/t18-,19-/m0/s1
InChIKeyNAJBEUJQYKACAU-OALUTQOASA-N
XLogP4.38
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(hexanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879988
2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[(2-phenylacetyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014469
2-[(4-methylphenoxy)methyl]-N-[(1R,2R)-2-[(2-phenylacetyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014468
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-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014458
2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014549
N-[2-[(2,2-diphenylacetyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879967
N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014463
2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014586
N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93014756
N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014856

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide (CID 93014451) is 2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide is CCCCC(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccc(C)cc2)n1.
What is the InChIKey of 2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NAJBEUJQYKACAU-OALUTQOASA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-3-4-9-21(27)24-18-7-5-6-8-19(18)26-23(28)20-15-30-22(25-20)14-29-17-12-10-16(2)11-13-17/h10-13,15,18-19H,3-9,14H2,1-2H3,(H,24,27)(H,26,28)/t18-,19-/m0/s1.
What are the key properties of 2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide?
2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).