N-(5-methyl-1,3-thiazol-2-yl)-1,5-dioxo-4-propyl-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

• ChemBase ID: 224024
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: C12(N(c3c(C(=O)N1CCC)cccc3)C(=O)CC2)C(=O)Nc1ncc(s1)C
• Canonical SMILES: CCCN1C(=O)c2ccccc2N2C1(CCC2=O)C(=O)Nc1ncc(s1)C
• InChI: InChI=1S/C19H20N4O3S/c1-3-10-22-16(25)13-6-4-5-7-14(13)23-15(24)8-9-19(22,23)17(26)21-18-20-11-12(2)27-18/h4-7,11H,3,8-10H2,1-2H3,(H,20,21,26)
• InChIKey: SSRFAXXHNHMVFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,3-thiazol-2-yl)-1,5-dioxo-4-propyl-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide
• IUPAC Traditional name: N-(5-methyl-1,3-thiazol-2-yl)-1,5-dioxo-4-propyl-2H,3H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

Database IDs

• PubChem SID: 164279934
• PubChem CID: 49652673

CALCULATED PROPERTIES

• Acid pKa: 10.449043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8448653
• LogD (pH = 7.4): 2.8445053
• Log P: 2.844874
• Molar Refractivity: 102.3133 cm^3
• Polarizability: 38.051266 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds