cyclopentyl 4-({[(5-amino-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)benzoate

• ChemBase ID: 827846
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: s1c(nnc1CNC(=O)Nc1ccc(C(=O)OC2CCCC2)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OC1CCCC1)NCc1nnc(s1)N
• InChI: InChI=1S/C16H19N5O3S/c17-15-21-20-13(25-15)9-18-16(23)19-11-7-5-10(6-8-11)14(22)24-12-3-1-2-4-12/h5-8,12H,1-4,9H2,(H2,17,21)(H2,18,19,23)
• InChIKey: KMPPRABHSCICAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.733559
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8872727
• LogD (pH = 7.4): 1.8872733
• Log P: 1.8872752
• Molar Refractivity: 96.3774 cm^3
• Polarizability: 35.150047 Å^3
• Polar Surface Area: 119.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.78
• LOG S: -4.21
• Polar Surface Area: 119.23 Å^2
• Rotatable Bonds: 6