3-(2-amino-1,3-thiazol-4-yl)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylpropanamide

• ChemBase ID: 698644
• Molecular Formular: C14H15N5OS2
• Molecular Mass: 333.4318
• Monoisotopic Mass: 333.07180213
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)CCc1nc(sc1)N)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)CCc1csc(n1)N
• InChI: InChI=1S/C14H15N5OS2/c1-19(13(20)5-3-10-8-21-14(15)16-10)7-9-2-4-11-12(6-9)18-22-17-11/h2,4,6,8H,3,5,7H2,1H3,(H2,15,16)
• InChIKey: LZOFWGGOXIRMIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylpropanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylpropanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8909878
• LogD (pH = 7.4): 1.9512781
• Log P: 1.9521072
• Molar Refractivity: 87.6355 cm^3
• Polarizability: 33.7353 Å^3
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.64
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 5