(3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C26H21F3N6O3S — CID 157078527

About (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 157078527) has the molecular formula C26H21F3N6O3S and a molecular weight of 554.55 g/mol. Its IUPAC name is (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 157078527
• Molecular Formula: C26H21F3N6O3S
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.13
• IUPAC Name: (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N[C@@H]2CCOC2)o1
• InChI: InChI=1S/C26H21F3N6O3S/c27-26(28,29)24-32-20(23(39-24)30-16-10-11-37-13-16)22-34-35-25(38-22)33-21-18(36)12-15-8-4-5-9-17(15)19(31-21)14-6-2-1-3-7-14/h1-9,16,21,30H,10-13H2,(H,33,35)/t16-,21-/m1/s1
• InChIKey: ZKPLMBPVRDPTHT-IIBYNOLFSA-N
• XLogP: 4.81
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 157078527) is (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

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

The canonical SMILES for (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N[C@@H]2CCOC2)o1.

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

The InChIKey is ZKPLMBPVRDPTHT-IIBYNOLFSA-N. The full InChI is InChI=1S/C26H21F3N6O3S/c27-26(28,29)24-32-20(23(39-24)30-16-10-11-37-13-16)22-34-35-25(38-22)33-21-18(36)12-15-8-4-5-9-17(15)19(31-21)14-6-2-1-3-7-14/h1-9,16,21,30H,10-13H2,(H,33,35)/t16-,21-/m1/s1.

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

(3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 554.55 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 157078527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).