3-(pyrrolidin-1-ylmethyl)-N-(1,2,3-thiadiazol-4-ylmethyl)aniline

• ChemBase ID: 243702
• Molecular Formular: C14H18N4S
• Molecular Mass: 274.38452
• Monoisotopic Mass: 274.1252176
• SMILES: n1nc(cs1)CNc1cc(CN2CCCC2)ccc1
• Canonical SMILES: C1CCN(C1)Cc1cccc(c1)NCc1csnn1
• InChI: InChI=1S/C14H18N4S/c1-2-7-18(6-1)10-12-4-3-5-13(8-12)15-9-14-11-19-17-16-14/h3-5,8,11,15H,1-2,6-7,9-10H2
• InChIKey: MZRWVFZHBYQDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-ylmethyl)-N-(1,2,3-thiadiazol-4-ylmethyl)aniline
• IUPAC Traditional name: 3-(pyrrolidin-1-ylmethyl)-N-(1,2,3-thiadiazol-4-ylmethyl)aniline
• Synonyms: 3-(pyrrolidin-1-ylmethyl)-N-(1,2,3-thiadiazol-4-ylmethyl)aniline

Database IDs

• MDL Number: MFCD12501595
• PubChem SID: 164299612
• PubChem CID: 43691881

CALCULATED PROPERTIES

• Acid pKa: 19.454859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1784412
• LogD (pH = 7.4): 0.16001737
• Log P: 2.1879008
• Molar Refractivity: 80.7239 cm^3
• Polarizability: 29.830755 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.239

Product Information

• Purity: 95%