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

C26H22F2N6O3S — CID 147461438

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

(3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 147461438) has the molecular formula C26H22F2N6O3S and a molecular weight of 536.56 g/mol. Its IUPAC name is (3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-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-[2-(difluoromethyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 147461438
• Molecular Formula: C26H22F2N6O3S
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.14
• IUPAC Name: (3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-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)sc2N2CCOCC2)o1
• InChI: InChI=1S/C26H22F2N6O3S/c27-21(28)24-30-20(25(38-24)34-10-12-36-13-11-34)23-32-33-26(37-23)31-22-18(35)14-16-8-4-5-9-17(16)19(29-22)15-6-2-1-3-7-15/h1-9,21-22H,10-14H2,(H,31,33)/t22-/m1/s1
• InChIKey: DZZYMXUBRNHABH-JOCHJYFZSA-N
• XLogP: 4.37
• TPSA: 105.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-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-[2-(difluoromethyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 147461438) is (3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-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-[2-(difluoromethyl)-5-morpholin-4-yl-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-[2-(difluoromethyl)-5-morpholin-4-yl-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)sc2N2CCOCC2)o1.

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

The InChIKey is DZZYMXUBRNHABH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H22F2N6O3S/c27-21(28)24-30-20(25(38-24)34-10-12-36-13-11-34)23-32-33-26(37-23)31-22-18(35)14-16-8-4-5-9-17(16)19(29-22)15-6-2-1-3-7-15/h1-9,21-22H,10-14H2,(H,31,33)/t22-/m1/s1.

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

(3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-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 536.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-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 147461438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).