methyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate

C17H27N3O3S — CID 42766899

IUPACmethyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN(C(=O)NC2CCCCC2)C(C)(C)C)n1
InChIInChI=1S/C17H27N3O3S/c1-17(2,3)20(16(22)18-12-8-6-5-7-9-12)10-14-19-13(11-24-14)15(21)23-4/h11-12H,5-10H2,1-4H3,(H,18,22)
InChIKeyJFTQDWHXFITFCX-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.57
Rot. Bonds4

About methyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 42766899) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is methyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID42766899
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Namemethyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN(C(=O)NC2CCCCC2)C(C)(C)C)n1
InChIInChI=1S/C17H27N3O3S/c1-17(2,3)20(16(22)18-12-8-6-5-7-9-12)10-14-19-13(11-24-14)15(21)23-4/h11-12H,5-10H2,1-4H3,(H,18,22)
InChIKeyJFTQDWHXFITFCX-UHFFFAOYSA-N
XLogP3.57
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[cyclohexyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196408
methyl 2-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 810952
methyl 2-[[3-cyclopentylpropanoyl(cyclopropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766827
methyl 2-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 810957
methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1197561
methyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7262156
methyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766774
methyl 2-(cyclopentylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422556
methyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196407
methyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 5039484
methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3347913
methyl 2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196527

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 42766899) is methyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(CN(C(=O)NC2CCCCC2)C(C)(C)C)n1.
What is the InChIKey of methyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JFTQDWHXFITFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-17(2,3)20(16(22)18-12-8-6-5-7-9-12)10-14-19-13(11-24-14)15(21)23-4/h11-12H,5-10H2,1-4H3,(H,18,22).
What are the key properties of methyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 353.49 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 42766899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).