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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N[C@@H]2CCOC2)o1
InChIInChI=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
InChIKeyZKPLMBPVRDPTHT-IIBYNOLFSA-N
MW554.55 g/mol
LogP4.81
Rot. Bonds6

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 CID157078527
Molecular FormulaC26H21F3N6O3S
Molecular Weight554.55 g/mol
Exact Mass554.13
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
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N[C@@H]2CCOC2)o1
InChIInChI=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
InChIKeyZKPLMBPVRDPTHT-IIBYNOLFSA-N
XLogP4.81
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.55
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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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).

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