N-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}thian-4-amine

• ChemBase ID: 545171
• Molecular Formular: C14H23N3OS2
• Molecular Mass: 313.48192
• Monoisotopic Mass: 313.12825437
• SMILES: c1(ncc(s1)CN(C1CCSCC1)C)N1CCOCC1
• Canonical SMILES: CN(C1CCSCC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C14H23N3OS2/c1-16(12-2-8-19-9-3-12)11-13-10-15-14(20-13)17-4-6-18-7-5-17/h10,12H,2-9,11H2,1H3
• InChIKey: UHJHPBWPOKQPHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}thian-4-amine
• IUPAC Traditional name: N-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}thian-4-amine
• Synonyms: N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9648997
• LogD (pH = 7.4): 0.70481527
• Log P: 2.1323285
• Molar Refractivity: 87.0227 cm^3
• Polarizability: 33.325237 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.61
• LOG S: -1.0
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4