1-(1,3-thiazol-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 269225
• Molecular Formular: C9H15N3S
• Molecular Mass: 197.3005
• Monoisotopic Mass: 197.0986685
• SMILES: n1c(csc1)CN1CCCNCC1
• Canonical SMILES: N1CCCN(CC1)Cc1ncsc1
• InChI: InChI=1S/C9H15N3S/c1-2-10-3-5-12(4-1)6-9-7-13-8-11-9/h7-8,10H,1-6H2
• InChIKey: UQJQXOABQSIGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(1,3-thiazol-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-(1,3-thiazol-4-ylmethyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD11170993
• PubChem SID: 164325135
• PubChem CID: 28781833

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.250811
• LogD (pH = 7.4): -2.336802
• Log P: 0.17893863
• Molar Refractivity: 54.9077 cm^3
• Polarizability: 21.472322 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.215

Product Information

• Purity: 95%