2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate

C12H20N2O3S — CID 112588091

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate
SMILESCC(N)c1nc(C(=O)OCCOC(C)(C)C)cs1
InChIInChI=1S/C12H20N2O3S/c1-8(13)10-14-9(7-18-10)11(15)16-5-6-17-12(2,3)4/h7-8H,5-6,13H2,1-4H3
InChIKeyHBVSXSJCFYNMPJ-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.13
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate

2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate (PubChem CID 112588091) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate
PubChem CID112588091
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate
SMILESCC(N)c1nc(C(=O)OCCOC(C)(C)C)cs1
InChIInChI=1S/C12H20N2O3S/c1-8(13)10-14-9(7-18-10)11(15)16-5-6-17-12(2,3)4/h7-8H,5-6,13H2,1-4H3
InChIKeyHBVSXSJCFYNMPJ-UHFFFAOYSA-N
XLogP2.13
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-aminoethyl)-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 66373599
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone
CID 116585793
2-(1-aminoethyl)-N-hydroxy-1,3-thiazole-4-carboxamide
CID 66389377
3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
CID 66373104
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)propan-1-one
CID 116585658
2-(1-aminoethyl)-N-(2-methoxyethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 82949262
2-(1-aminoethyl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 66389184
2-(1-aminoethyl)-N-(1-hydroxypropan-2-yl)-1,3-thiazole-4-carboxamide
CID 66375369
2-(1-aminoethyl)-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 66374745
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-3-phenylpropan-1-one
CID 116585753
ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate
CID 171922201
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-phenylmethanone
CID 116585747

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate (CID 112588091) is 2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate is CC(N)c1nc(C(=O)OCCOC(C)(C)C)cs1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is HBVSXSJCFYNMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-8(13)10-14-9(7-18-10)11(15)16-5-6-17-12(2,3)4/h7-8H,5-6,13H2,1-4H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate?
2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 272.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 112588091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).