1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxolan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

C30H36N8O2S — CID 159390522

About 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxolan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxolan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (PubChem CID 159390522) has the molecular formula C30H36N8O2S and a molecular weight of 572.74 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxolan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxolan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• PubChem CID: 159390522
• Molecular Formula: C30H36N8O2S
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.27
• IUPAC Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxolan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3CCOC3)CCC4CC(=O)c3nnc(C(C)(C)C)s3)n2)cn1
• InChI: InChI=1S/C30H36N8O2S/c1-30(2,3)28-36-35-27(41-28)26(39)14-19-8-11-38(23-9-12-40-18-23)16-21-13-20(5-6-24(19)21)25-7-10-31-29(34-25)33-22-15-32-37(4)17-22/h5-7,10,13,15,17,19,23H,8-9,11-12,14,16,18H2,1-4H3,(H,31,33,34)
• InChIKey: LMAZVKHCZHQTDU-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxolan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

The IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxolan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (CID 159390522) is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxolan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

What is the SMILES notation for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxolan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

The canonical SMILES for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxolan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3CCOC3)CCC4CC(=O)c3nnc(C(C)(C)C)s3)n2)cn1.

What is the InChIKey of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxolan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

The InChIKey is LMAZVKHCZHQTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O2S/c1-30(2,3)28-36-35-27(41-28)26(39)14-19-8-11-38(23-9-12-40-18-23)16-21-13-20(5-6-24(19)21)25-7-10-31-29(34-25)33-22-15-32-37(4)17-22/h5-7,10,13,15,17,19,23H,8-9,11-12,14,16,18H2,1-4H3,(H,31,33,34).

What are the key properties of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxolan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxolan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone has a molecular weight of 572.74 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxolan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is sourced from PubChem (CID 159390522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).