methyl 3-[2-(4-carbamoyl-1,3-thiazol-2-yl)ethylamino]-2,2-dimethylpropanoate

C12H19N3O3S — CID 163486314

IUPACmethyl 3-[2-(4-carbamoyl-1,3-thiazol-2-yl)ethylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNCCc1nc(C(N)=O)cs1
InChIInChI=1S/C12H19N3O3S/c1-12(2,11(17)18-3)7-14-5-4-9-15-8(6-19-9)10(13)16/h6,14H,4-5,7H2,1-3H3,(H2,13,16)
InChIKeyCIVQOOBVXZRIPO-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.57
Rot. Bonds7

About methyl 3-[2-(4-carbamoyl-1,3-thiazol-2-yl)ethylamino]-2,2-dimethylpropanoate

methyl 3-[2-(4-carbamoyl-1,3-thiazol-2-yl)ethylamino]-2,2-dimethylpropanoate (PubChem CID 163486314) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 3-[2-(4-carbamoyl-1,3-thiazol-2-yl)ethylamino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-carbamoyl-1,3-thiazol-2-yl)ethylamino]-2,2-dimethylpropanoate
PubChem CID163486314
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Namemethyl 3-[2-(4-carbamoyl-1,3-thiazol-2-yl)ethylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNCCc1nc(C(N)=O)cs1
InChIInChI=1S/C12H19N3O3S/c1-12(2,11(17)18-3)7-14-5-4-9-15-8(6-19-9)10(13)16/h6,14H,4-5,7H2,1-3H3,(H2,13,16)
InChIKeyCIVQOOBVXZRIPO-UHFFFAOYSA-N
XLogP0.57
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate
CID 79629616
methyl 2-(2-methoxyethyl)-1,3-thiazole-4-carboxylate
CID 115422665
2,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 63000811
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120623914
methyl 3-(2-methoxyethylamino)-2,2-dimethylpropanoate
CID 79629121
2-[2-[[2-(2-methoxyethylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 79291389
4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid
CID 82102945
2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 114105269
2-[2-[(2-carbamoyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373373
2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 115354779
2-[5-[tert-butyl(dimethyl)silyl]oxypent-1-ynyl]-1,3-thiazole-4-carboxamide
CID 140875114
2-[2-(2-carbamoylanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373956

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-carbamoyl-1,3-thiazol-2-yl)ethylamino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[2-(4-carbamoyl-1,3-thiazol-2-yl)ethylamino]-2,2-dimethylpropanoate (CID 163486314) is methyl 3-[2-(4-carbamoyl-1,3-thiazol-2-yl)ethylamino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[2-(4-carbamoyl-1,3-thiazol-2-yl)ethylamino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[2-(4-carbamoyl-1,3-thiazol-2-yl)ethylamino]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNCCc1nc(C(N)=O)cs1.
What is the InChIKey of methyl 3-[2-(4-carbamoyl-1,3-thiazol-2-yl)ethylamino]-2,2-dimethylpropanoate?
The InChIKey is CIVQOOBVXZRIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-12(2,11(17)18-3)7-14-5-4-9-15-8(6-19-9)10(13)16/h6,14H,4-5,7H2,1-3H3,(H2,13,16).
What are the key properties of methyl 3-[2-(4-carbamoyl-1,3-thiazol-2-yl)ethylamino]-2,2-dimethylpropanoate?
methyl 3-[2-(4-carbamoyl-1,3-thiazol-2-yl)ethylamino]-2,2-dimethylpropanoate has a molecular weight of 285.37 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-carbamoyl-1,3-thiazol-2-yl)ethylamino]-2,2-dimethylpropanoate is sourced from PubChem (CID 163486314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).