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

C26H23F3N6O3S — CID 147151572

About (3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]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-[[(2S)-2-methoxypropyl]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 147151572) has the molecular formula C26H23F3N6O3S and a molecular weight of 556.57 g/mol. Its IUPAC name is (3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]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-[[(2S)-2-methoxypropyl]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: 147151572
• Molecular Formula: C26H23F3N6O3S
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.15
• IUPAC Name: (3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]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: CO[C@@H](C)CNc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1
• InChI: InChI=1S/C26H23F3N6O3S/c1-14(37-2)13-30-23-20(32-24(39-23)26(27,28)29)22-34-35-25(38-22)33-21-18(36)12-16-10-6-7-11-17(16)19(31-21)15-8-4-3-5-9-15/h3-11,14,21,30H,12-13H2,1-2H3,(H,33,35)/t14-,21+/m0/s1
• InChIKey: BUBZOUBSQXCREJ-LHSJRXKWSA-N
• XLogP: 5.06
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]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-[[(2S)-2-methoxypropyl]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 147151572) is (3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]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-[[(2S)-2-methoxypropyl]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-[[(2S)-2-methoxypropyl]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 CO[C@@H](C)CNc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.

What is the InChIKey of (3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]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 BUBZOUBSQXCREJ-LHSJRXKWSA-N. The full InChI is InChI=1S/C26H23F3N6O3S/c1-14(37-2)13-30-23-20(32-24(39-23)26(27,28)29)22-34-35-25(38-22)33-21-18(36)12-16-10-6-7-11-17(16)19(31-21)15-8-4-3-5-9-15/h3-11,14,21,30H,12-13H2,1-2H3,(H,33,35)/t14-,21+/m0/s1.

What are the key properties of (3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]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-[[(2S)-2-methoxypropyl]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 556.57 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]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 147151572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).