2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase ID: 493723
• Molecular Formular: C13H17N5O3S2
• Molecular Mass: 355.43578
• Monoisotopic Mass: 355.07728143
• SMILES: s1c(nnc1N)SCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CSc1nnc(s1)N
• InChI: InChI=1S/C13H17N5O3S2/c1-7-2-9(21-18-7)3-8-4-20-5-10(8)15-11(19)6-22-13-17-16-12(14)23-13/h2,8,10H,3-6H2,1H3,(H2,14,16)(H,15,19)/t8-,10+/m1/s1
• InChIKey: ZYQHIQDNUJDULO-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8842
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.28160924
• LogD (pH = 7.4): -0.2816036
• Log P: -0.28160226
• Molar Refractivity: 89.5337 cm^3
• Polarizability: 33.05401 Å^3
• Polar Surface Area: 116.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.05
• LOG S: -3.06
• Polar Surface Area: 116.16 Å^2
• Rotatable Bonds: 6