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

C24H34N4O3S — CID 93014856

IUPACN-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2cc(C)cc(C)c2)n1
InChIInChI=1S/C24H34N4O3S/c1-4-5-10-25-24(30)28-20-9-7-6-8-19(20)27-23(29)21-15-32-22(26-21)14-31-18-12-16(2)11-17(3)13-18/h11-13,15,19-20H,4-10,14H2,1-3H3,(H,27,29)(H2,25,28,30)/t19-,20+/m0/s1
InChIKeyROBQAVSPKCCVPC-VQTJNVASSA-N
MW458.63 g/mol
LogP4.48
Rot. Bonds9

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

N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 93014856) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
PubChem CID93014856
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC NameN-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2cc(C)cc(C)c2)n1
InChIInChI=1S/C24H34N4O3S/c1-4-5-10-25-24(30)28-20-9-7-6-8-19(20)27-23(29)21-15-32-22(26-21)14-31-18-12-16(2)11-17(3)13-18/h11-13,15,19-20H,4-10,14H2,1-3H3,(H,27,29)(H2,25,28,30)/t19-,20+/m0/s1
InChIKeyROBQAVSPKCCVPC-VQTJNVASSA-N
XLogP4.48
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93014756
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,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014867
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-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014451
N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014592
N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014537
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
N-[2-[(4-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879965

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 93014856) is N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide is CCCCNC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2cc(C)cc(C)c2)n1.
What is the InChIKey of N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ROBQAVSPKCCVPC-VQTJNVASSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-4-5-10-25-24(30)28-20-9-7-6-8-19(20)27-23(29)21-15-32-22(26-21)14-31-18-12-16(2)11-17(3)13-18/h11-13,15,19-20H,4-10,14H2,1-3H3,(H,27,29)(H2,25,28,30)/t19-,20+/m0/s1.
What are the key properties of N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 458.63 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).