5-[(dimethylamino)methyl]-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,3,4-oxadiazole-2-carboxamide

• ChemBase ID: 788570
• Molecular Formular: C14H21N5O2S
• Molecular Mass: 323.41384
• Monoisotopic Mass: 323.14159594
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N(Cc1csc(n1)C(C)C)C)C
• InChI: InChI=1S/C14H21N5O2S/c1-9(2)13-15-10(8-22-13)6-19(5)14(20)12-17-16-11(21-12)7-18(3)4/h8-9H,6-7H2,1-5H3
• InChIKey: RHNDNHRZVUUOTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methyl]-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,3,4-oxadiazole-2-carboxamide
• IUPAC Traditional name: 5-[(dimethylamino)methyl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
• Synonyms: 5-[(dimethylamino)methyl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.26432508
• LogD (pH = 7.4): 0.45217294
• Log P: 0.47611073
• Molar Refractivity: 86.1432 cm^3
• Polarizability: 31.91804 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.69
• LOG S: -2.15
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6