(3S)-3-[[5-[2-(1-methylpyrazol-4-yl)-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

C29H26N8O3S — CID 146706281

About (3S)-3-[[5-[2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-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 146706281) has the molecular formula C29H26N8O3S and a molecular weight of 566.65 g/mol. Its IUPAC name is (3S)-3-[[5-[2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-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: 146706281
• Molecular Formula: C29H26N8O3S
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.18
• IUPAC Name: (3S)-3-[[5-[2-(1-methylpyrazol-4-yl)-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: Cn1cc(-c2nc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)c(N3CCOCC3)s2)cn1
• InChI: InChI=1S/C29H26N8O3S/c1-36-17-20(16-30-36)27-32-24(28(41-27)37-11-13-39-14-12-37)26-34-35-29(40-26)33-25-22(38)15-19-9-5-6-10-21(19)23(31-25)18-7-3-2-4-8-18/h2-10,16-17,25H,11-15H2,1H3,(H,33,35)/t25-/m1/s1
• InChIKey: QYOHOMQUNPJLGW-RUZDIDTESA-N
• XLogP: 3.83
• TPSA: 123.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-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 146706281) is (3S)-3-[[5-[2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-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 Cn1cc(-c2nc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)c(N3CCOCC3)s2)cn1.

What is the InChIKey of (3S)-3-[[5-[2-(1-methylpyrazol-4-yl)-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 QYOHOMQUNPJLGW-RUZDIDTESA-N. The full InChI is InChI=1S/C29H26N8O3S/c1-36-17-20(16-30-36)27-32-24(28(41-27)37-11-13-39-14-12-37)26-34-35-29(40-26)33-25-22(38)15-19-9-5-6-10-21(19)23(31-25)18-7-3-2-4-8-18/h2-10,16-17,25H,11-15H2,1H3,(H,33,35)/t25-/m1/s1.

What are the key properties of (3S)-3-[[5-[2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-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 566.65 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[2-(1-methylpyrazol-4-yl)-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 146706281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).