2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C32H32F4N8O2S2 — CID 123530927

About 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 123530927) has the molecular formula C32H32F4N8O2S2 and a molecular weight of 700.79 g/mol. Its IUPAC name is 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 123530927
• Molecular Formula: C32H32F4N8O2S2
• Molecular Weight: 700.79 g/mol
• Exact Mass: 700.20
• IUPAC Name: 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1cccc(N2CC(F)(F)C2)c1)Nc1nnc(C2CCCC(c3nnc(NC(=O)Cc4cccc(N5CC(F)(F)C5)c4)s3)C2)s1
• InChI: InChI=1S/C32H32F4N8O2S2/c33-31(34)15-43(16-31)23-8-1-4-19(10-23)12-25(45)37-29-41-39-27(47-29)21-6-3-7-22(14-21)28-40-42-30(48-28)38-26(46)13-20-5-2-9-24(11-20)44-17-32(35,36)18-44/h1-2,4-5,8-11,21-22H,3,6-7,12-18H2,(H,37,41,45)(H,38,42,46)
• InChIKey: WPKZWBBGFNHOFH-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.79
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 123530927) is 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cccc(N2CC(F)(F)C2)c1)Nc1nnc(C2CCCC(c3nnc(NC(=O)Cc4cccc(N5CC(F)(F)C5)c4)s3)C2)s1.

What is the InChIKey of 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is WPKZWBBGFNHOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N8O2S2/c33-31(34)15-43(16-31)23-8-1-4-19(10-23)12-25(45)37-29-41-39-27(47-29)21-6-3-7-22(14-21)28-40-42-30(48-28)38-26(46)13-20-5-2-9-24(11-20)44-17-32(35,36)18-44/h1-2,4-5,8-11,21-22H,3,6-7,12-18H2,(H,37,41,45)(H,38,42,46).

What are the key properties of 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 700.79 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 123530927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).