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

C32H34F2N8O2S2 — CID 90186071

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

2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(3-fluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 90186071) has the molecular formula C32H34F2N8O2S2 and a molecular weight of 664.81 g/mol. Its IUPAC name is 2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(3-fluoroazetidin-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-fluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(3-fluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 90186071
• Molecular Formula: C32H34F2N8O2S2
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.22
• IUPAC Name: 2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(3-fluoroazetidin-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)C2)c1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cccc(N5CC(F)C5)c4)s3)C2)s1
• InChI: InChI=1S/C32H34F2N8O2S2/c33-23-15-41(16-23)25-8-1-4-19(10-25)12-27(43)35-31-39-37-29(45-31)21-6-3-7-22(14-21)30-38-40-32(46-30)36-28(44)13-20-5-2-9-26(11-20)42-17-24(34)18-42/h1-2,4-5,8-11,21-24H,3,6-7,12-18H2,(H,35,39,43)(H,36,40,44)/t21-,22-/m0/s1
• InChIKey: JWVNPTICKUXGJW-VXKWHMMOSA-N
• XLogP: 5.51
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(3-fluoroazetidin-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-fluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(3-fluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 90186071) is 2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(3-fluoroazetidin-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-fluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(3-fluoroazetidin-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-fluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(3-fluoroazetidin-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)C2)c1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cccc(N5CC(F)C5)c4)s3)C2)s1.

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

The InChIKey is JWVNPTICKUXGJW-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H34F2N8O2S2/c33-23-15-41(16-23)25-8-1-4-19(10-25)12-27(43)35-31-39-37-29(45-31)21-6-3-7-22(14-21)30-38-40-32(46-30)36-28(44)13-20-5-2-9-26(11-20)42-17-24(34)18-42/h1-2,4-5,8-11,21-24H,3,6-7,12-18H2,(H,35,39,43)(H,36,40,44)/t21-,22-/m0/s1.

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

2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(3-fluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 664.81 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(3-fluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 90186071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).