4-(1,3-benzothiazol-2-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide

• ChemBase ID: 225233
• Molecular Formular: C21H21N3OS
• Molecular Mass: 363.47594
• Monoisotopic Mass: 363.14053331
• SMILES: n1c(sc2c1cccc2)CCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C21H21N3OS/c25-20(10-5-11-21-24-18-8-3-4-9-19(18)26-21)22-13-12-15-14-23-17-7-2-1-6-16(15)17/h1-4,6-9,14,23H,5,10-13H2,(H,22,25)
• InChIKey: GZEYOWVPAXXKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide

Database IDs

• PubChem SID: 164281143
• PubChem CID: 17455396

CALCULATED PROPERTIES

• Acid pKa: 15.61227
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0344915
• LogD (pH = 7.4): 4.0345964
• Log P: 4.034598
• Molar Refractivity: 104.2367 cm^3
• Polarizability: 42.72682 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds