N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase ID: 843747
• Molecular Formular: C14H16N4O3S2
• Molecular Mass: 352.43184
• Monoisotopic Mass: 352.06638239
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C14H16N4O3S2/c1-10-16-17-13(22-10)11-3-2-4-12(9-11)15-14(19)18-5-7-23(20,21)8-6-18/h2-4,9H,5-8H2,1H3,(H,15,19)
• InChIKey: RUKIGZUVUQSGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• Synonyms: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]thiomorpholine-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.122384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0920058
• LogD (pH = 7.4): -0.092000216
• Log P: -0.09199935
• Molar Refractivity: 99.8664 cm^3
• Polarizability: 34.352013 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -3.25
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 2