4-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine

• ChemBase ID: 19370
• Molecular Formular: C12H17N3OS
• Molecular Mass: 251.34788
• Monoisotopic Mass: 251.10923318
• SMILES: c1(c(n(c(c1)C)CCOC)C)c1nc(sc1)N
• Canonical SMILES: COCCn1c(C)cc(c1C)c1csc(n1)N
• InChI: InChI=1S/C12H17N3OS/c1-8-6-10(11-7-17-12(13)14-11)9(2)15(8)4-5-16-3/h6-7H,4-5H2,1-3H3,(H2,13,14)
• InChIKey: DXHUQYAFMRKVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine
• Synonyms: 4-[1-(2-Methoxy-ethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD05511011
• PubChem SID: 160982677
• PubChem CID: 2701302

CALCULATED PROPERTIES

• Acid pKa: 16.66977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.162473
• LogD (pH = 7.4): 2.1759706
• Log P: 2.1761456
• Molar Refractivity: 71.2027 cm^3
• Polarizability: 27.54903 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false