methyl 2-{1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-3-oxopiperazin-2-yl}acetate

• ChemBase ID: 762364
• Molecular Formular: C11H15N5O4S
• Molecular Mass: 313.3329
• Monoisotopic Mass: 313.08447499
• SMILES: C(=O)(N1C(C(=O)NCC1)CC(=O)OC)Nc1nc(ns1)C
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C11H15N5O4S/c1-6-13-10(21-15-6)14-11(19)16-4-3-12-9(18)7(16)5-8(17)20-2/h7H,3-5H2,1-2H3,(H,12,18)(H,13,14,15,19)
• InChIKey: MEGQOZQFCMJTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-3-oxopiperazin-2-yl}acetate
• IUPAC Traditional name: methyl 2-{1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-3-oxopiperazin-2-yl}acetate
• Synonyms: methyl (1-{[(3-methyl-1,2,4-thiadiazol-5-yl)amino]carbonyl}-3-oxopiperazin-2-yl)acetate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.0
• Polar Surface Area: 113.52 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 2
• Log P: 0.24

JChem

• Molar Refractivity: 74.6434 cm^3
• Polarizability: 27.64194 Å^3
• Polar Surface Area: 113.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.207735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31901118
• LogD (pH = 7.4): -0.31964928
• Log P: -0.31899709