methyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate

C21H27N3O3S — CID 5039484

IUPACmethyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN(C(=O)Nc2cccc(C)c2C)C2CCCCC2)n1
InChIInChI=1S/C21H27N3O3S/c1-14-8-7-11-17(15(14)2)23-21(26)24(16-9-5-4-6-10-16)12-19-22-18(13-28-19)20(25)27-3/h7-8,11,13,16H,4-6,9-10,12H2,1-3H3,(H,23,26)
InChIKeyCAYQCUALFPCRNH-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.91
Rot. Bonds5

About methyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 5039484) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is methyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID5039484
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Namemethyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN(C(=O)Nc2cccc(C)c2C)C2CCCCC2)n1
InChIInChI=1S/C21H27N3O3S/c1-14-8-7-11-17(15(14)2)23-21(26)24(16-9-5-4-6-10-16)12-19-22-18(13-28-19)20(25)27-3/h7-8,11,13,16H,4-6,9-10,12H2,1-3H3,(H,23,26)
InChIKeyCAYQCUALFPCRNH-UHFFFAOYSA-N
XLogP4.91
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[[cyclohexyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766896
methyl 2-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196511
methyl 2-[[cyclopropyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196523
methyl 2-[[cyclohexyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196408
methyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196407
ethyl 2-[[cyclopropyl-[(2,6-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198331
methyl 2-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 810957
methyl 2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196527
ethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198204
methyl 2-[[3-cyclopentylpropanoyl(cyclopropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766827
methyl 2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 810949
methyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7262156

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 5039484) is methyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(CN(C(=O)Nc2cccc(C)c2C)C2CCCCC2)n1.
What is the InChIKey of methyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is CAYQCUALFPCRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-14-8-7-11-17(15(14)2)23-21(26)24(16-9-5-4-6-10-16)12-19-22-18(13-28-19)20(25)27-3/h7-8,11,13,16H,4-6,9-10,12H2,1-3H3,(H,23,26).
What are the key properties of methyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 5039484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).