methyl 4-[5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate

C23H29F3N8O5S — CID 122479840

About methyl 4-[5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate

methyl 4-[5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate (PubChem CID 122479840) has the molecular formula C23H29F3N8O5S and a molecular weight of 586.60 g/mol. Its IUPAC name is methyl 4-[5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate
• PubChem CID: 122479840
• Molecular Formula: C23H29F3N8O5S
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.19
• IUPAC Name: methyl 4-[5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(c2nnc(NC(=O)c3ccc(OC(F)(F)F)c(NC(=O)CN4CCN(C)CC4)c3)s2)CC1
• InChI: InChI=1S/C23H29F3N8O5S/c1-31-5-7-32(8-6-31)14-18(35)27-16-13-15(3-4-17(16)39-23(24,25)26)19(36)28-20-29-30-21(40-20)33-9-11-34(12-10-33)22(37)38-2/h3-4,13H,5-12,14H2,1-2H3,(H,27,35)(H,28,29,36)
• InChIKey: LPXFHZQDJGDGIU-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 132.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate (CID 122479840) is methyl 4-[5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate is COC(=O)N1CCN(c2nnc(NC(=O)c3ccc(OC(F)(F)F)c(NC(=O)CN4CCN(C)CC4)c3)s2)CC1.

What is the InChIKey of methyl 4-[5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate?

The InChIKey is LPXFHZQDJGDGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N8O5S/c1-31-5-7-32(8-6-31)14-18(35)27-16-13-15(3-4-17(16)39-23(24,25)26)19(36)28-20-29-30-21(40-20)33-9-11-34(12-10-33)22(37)38-2/h3-4,13H,5-12,14H2,1-2H3,(H,27,35)(H,28,29,36).

What are the key properties of methyl 4-[5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate?

methyl 4-[5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 586.60 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122479840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).