1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 765028
• Molecular Formular: C16H18N4OS2
• Molecular Mass: 346.47032
• Monoisotopic Mass: 346.09220322
• SMILES: s1c(nnc1NC(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C16H18N4OS2/c21-15(17-6-5-12-9-10-3-4-11(12)8-10)18-16-20-19-14(23-16)13-2-1-7-22-13/h1-4,7,10-12H,5-6,8-9H2,(H2,17,18,20,21)/t10-,11+,12-/m1/s1
• InChIKey: INZXNWGDAZHXEZ-GRYCIOLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.288181
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1470144
• LogD (pH = 7.4): 3.1464877
• Log P: 3.1470213
• Molar Refractivity: 105.524 cm^3
• Polarizability: 35.293846 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.14
• LOG S: -5.26
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5