N-[5-[(1S,3S)-3-[5-[[2-(3-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-piperidin-3-ylphenyl)acetamide

C31H36N8O2S2 — CID 135234176

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

N-[5-[(1S,3S)-3-[5-[[2-(3-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-piperidin-3-ylphenyl)acetamide (PubChem CID 135234176) has the molecular formula C31H36N8O2S2 and a molecular weight of 616.82 g/mol. Its IUPAC name is N-[5-[(1S,3S)-3-[5-[[2-(3-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-piperidin-3-ylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[(1S,3S)-3-[5-[[2-(3-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-piperidin-3-ylphenyl)acetamide
• PubChem CID: 135234176
• Molecular Formula: C31H36N8O2S2
• Molecular Weight: 616.82 g/mol
• Exact Mass: 616.24
• IUPAC Name: N-[5-[(1S,3S)-3-[5-[[2-(3-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-piperidin-3-ylphenyl)acetamide
• SMILES: Nc1cccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5cccc(C6CCCNC6)c5)s4)C3)s2)c1
• InChI: InChI=1S/C31H36N8O2S2/c32-25-11-2-6-20(14-25)16-27(41)35-31-39-37-29(43-31)23-9-3-8-22(17-23)28-36-38-30(42-28)34-26(40)15-19-5-1-7-21(13-19)24-10-4-12-33-18-24/h1-2,5-7,11,13-14,22-24,33H,3-4,8-10,12,15-18,32H2,(H,34,38,40)(H,35,39,41)/t22-,23-,24?/m0/s1
• InChIKey: IWJTWVWZEXAPDI-NTZARQNWSA-N
• XLogP: 5.24
• TPSA: 147.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.82
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[(1S,3S)-3-[5-[[2-(3-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-piperidin-3-ylphenyl)acetamide (CID 135234176) is N-[5-[(1S,3S)-3-[5-[[2-(3-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-piperidin-3-ylphenyl)acetamide.

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

The canonical SMILES for N-[5-[(1S,3S)-3-[5-[[2-(3-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-piperidin-3-ylphenyl)acetamide is Nc1cccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5cccc(C6CCCNC6)c5)s4)C3)s2)c1.

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

The InChIKey is IWJTWVWZEXAPDI-NTZARQNWSA-N. The full InChI is InChI=1S/C31H36N8O2S2/c32-25-11-2-6-20(14-25)16-27(41)35-31-39-37-29(43-31)23-9-3-8-22(17-23)28-36-38-30(42-28)34-26(40)15-19-5-1-7-21(13-19)24-10-4-12-33-18-24/h1-2,5-7,11,13-14,22-24,33H,3-4,8-10,12,15-18,32H2,(H,34,38,40)(H,35,39,41)/t22-,23-,24?/m0/s1.

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

N-[5-[(1S,3S)-3-[5-[[2-(3-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-piperidin-3-ylphenyl)acetamide has a molecular weight of 616.82 g/mol, XLogP of 5.24, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1S,3S)-3-[5-[[2-(3-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-piperidin-3-ylphenyl)acetamide is sourced from PubChem (CID 135234176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).