4-[3-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)thiophen-2-yl]morpholin-3-one

C27H20F3N5O4S — CID 148796503

About 4-[3-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)thiophen-2-yl]morpholin-3-one

4-[3-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)thiophen-2-yl]morpholin-3-one (PubChem CID 148796503) has the molecular formula C27H20F3N5O4S and a molecular weight of 567.55 g/mol. Its IUPAC name is 4-[3-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)thiophen-2-yl]morpholin-3-one.

Molecular Properties

• Compound Name: 4-[3-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)thiophen-2-yl]morpholin-3-one
• PubChem CID: 148796503
• Molecular Formula: C27H20F3N5O4S
• Molecular Weight: 567.55 g/mol
• Exact Mass: 567.12
• IUPAC Name: 4-[3-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)thiophen-2-yl]morpholin-3-one
• SMILES: O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cc(C(F)(F)F)sc2N2CCOCC2=O)o1
• InChI: InChI=1S/C27H20F3N5O4S/c28-27(29,30)20-13-18(25(40-20)35-10-11-38-14-21(35)37)24-33-34-26(39-24)32-23-19(36)12-16-8-4-5-9-17(16)22(31-23)15-6-2-1-3-7-15/h1-9,13,23H,10-12,14H2,(H,32,34)/t23-/m1/s1
• InChIKey: ONERCCVIFOFSKF-HSZRJFAPSA-N
• XLogP: 4.58
• TPSA: 109.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)thiophen-2-yl]morpholin-3-one?

The IUPAC name of 4-[3-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)thiophen-2-yl]morpholin-3-one (CID 148796503) is 4-[3-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)thiophen-2-yl]morpholin-3-one.

What is the SMILES notation for 4-[3-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)thiophen-2-yl]morpholin-3-one?

The canonical SMILES for 4-[3-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)thiophen-2-yl]morpholin-3-one is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cc(C(F)(F)F)sc2N2CCOCC2=O)o1.

What is the InChIKey of 4-[3-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)thiophen-2-yl]morpholin-3-one?

The InChIKey is ONERCCVIFOFSKF-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H20F3N5O4S/c28-27(29,30)20-13-18(25(40-20)35-10-11-38-14-21(35)37)24-33-34-26(39-24)32-23-19(36)12-16-8-4-5-9-17(16)22(31-23)15-6-2-1-3-7-15/h1-9,13,23H,10-12,14H2,(H,32,34)/t23-/m1/s1.

What are the key properties of 4-[3-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)thiophen-2-yl]morpholin-3-one?

4-[3-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)thiophen-2-yl]morpholin-3-one has a molecular weight of 567.55 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)thiophen-2-yl]morpholin-3-one is sourced from PubChem (CID 148796503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).