N-[2-(dimethylamino)ethyl]-N-[(pyridin-3-yl)methyl]-4-[2,4,6-tris(propan-2-yl)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 795804
• Molecular Formular: C28H40N4S
• Molecular Mass: 464.709
• Monoisotopic Mass: 464.2973683
• SMILES: C(CN(c1scc(n1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cnccc1)N(C)C
• Canonical SMILES: CN(CCN(c1scc(n1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccnc1)C
• InChI: InChI=1S/C28H40N4S/c1-19(2)23-14-24(20(3)4)27(25(15-23)21(5)6)26-18-33-28(30-26)32(13-12-31(7)8)17-22-10-9-11-29-16-22/h9-11,14-16,18-21H,12-13,17H2,1-8H3
• InChIKey: VVBFISAUNSXQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-[(pyridin-3-yl)methyl]-4-[2,4,6-tris(propan-2-yl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)-4-(2,4,6-triisopropylphenyl)-1,3-thiazol-2-amine
• Synonyms: N1,N1-DiMethyl-N2-(pyridin-3-ylMethyl)-N2-(4-(2,4,6-triisopropylphenyl)thiazol-2-yl)ethane-1,2-diaMine

Database IDs

• CAS Number: 136468-36-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.691352
• LogD (pH = 7.4): 6.4938188
• Log P: 7.7178807
• Molar Refractivity: 142.9797 cm^3
• Polarizability: 56.01262 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%