N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamide

• ChemBase ID: 224985
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c1(nc2c(s1)CCC2)NC(=O)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(Nc1nc2c(s1)CCC2)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C18H18N4O3S/c23-15(22-18-21-12-6-3-7-14(12)26-18)9-8-13-17(25)19-11-5-2-1-4-10(11)16(24)20-13/h1-2,4-5,13H,3,6-9H2,(H,19,25)(H,20,24)(H,21,22,23)/t13-/m1/s1
• InChIKey: SJOVOAFZWDNHSW-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamide
• IUPAC Traditional name: N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

Database IDs

• PubChem SID: 164280895
• PubChem CID: 52905541

CALCULATED PROPERTIES

• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.837788
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6435966
• LogD (pH = 7.4): 2.64345
• Log P: 2.6436007
• Molar Refractivity: 98.9758 cm^3
• Polarizability: 36.144405 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds