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

C28H32N8O2S2 — CID 123984378

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

2-[4-(aminomethyl)phenyl]-N-[5-[3-[5-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 123984378) has the molecular formula C28H32N8O2S2 and a molecular weight of 576.75 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-N-[5-[3-[5-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(aminomethyl)phenyl]-N-[5-[3-[5-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 123984378
• Molecular Formula: C28H32N8O2S2
• Molecular Weight: 576.75 g/mol
• Exact Mass: 576.21
• IUPAC Name: 2-[4-(aminomethyl)phenyl]-N-[5-[3-[5-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: NCc1ccc(CC(=O)Nc2nnc(C3CCCC(c4nnc(NC(=O)Cc5ccc(CN)cc5)s4)C3)s2)cc1
• InChI: InChI=1S/C28H32N8O2S2/c29-15-19-8-4-17(5-9-19)12-23(37)31-27-35-33-25(39-27)21-2-1-3-22(14-21)26-34-36-28(40-26)32-24(38)13-18-6-10-20(16-30)11-7-18/h4-11,21-22H,1-3,12-16,29-30H2,(H,31,35,37)(H,32,36,38)
• InChIKey: KLJUILMMOCJQNE-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 161.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.75
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-(aminomethyl)phenyl]-N-[5-[3-[5-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 123984378) is 2-[4-(aminomethyl)phenyl]-N-[5-[3-[5-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[4-(aminomethyl)phenyl]-N-[5-[3-[5-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is NCc1ccc(CC(=O)Nc2nnc(C3CCCC(c4nnc(NC(=O)Cc5ccc(CN)cc5)s4)C3)s2)cc1.

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

The InChIKey is KLJUILMMOCJQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2S2/c29-15-19-8-4-17(5-9-19)12-23(37)31-27-35-33-25(39-27)21-2-1-3-22(14-21)26-34-36-28(40-26)32-24(38)13-18-6-10-20(16-30)11-7-18/h4-11,21-22H,1-3,12-16,29-30H2,(H,31,35,37)(H,32,36,38).

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

2-[4-(aminomethyl)phenyl]-N-[5-[3-[5-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 576.75 g/mol, XLogP of 4.11, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(aminomethyl)phenyl]-N-[5-[3-[5-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 123984378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).