ethyl 4-[5-[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)phenyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate

C25H32F3N7O5S — CID 160554145

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

ethyl 4-[5-[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)phenyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate (PubChem CID 160554145) has the molecular formula C25H32F3N7O5S and a molecular weight of 599.64 g/mol. Its IUPAC name is ethyl 4-[5-[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)phenyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)phenyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate
• PubChem CID: 160554145
• Molecular Formula: C25H32F3N7O5S
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.21
• IUPAC Name: ethyl 4-[5-[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)phenyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2nnc(CC(=O)c3ccc(OC(F)(F)F)c(NC(=O)CN4CCN(C)CC4)c3)s2)CC1
• InChI: InChI=1S/C25H32F3N7O5S/c1-3-39-24(38)35-12-10-34(11-13-35)23-31-30-22(41-23)15-19(36)17-4-5-20(40-25(26,27)28)18(14-17)29-21(37)16-33-8-6-32(2)7-9-33/h4-5,14H,3,6-13,15-16H2,1-2H3,(H,29,37)
• InChIKey: QYLOOFQLNZGVGN-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 120.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[5-[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)phenyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate (CID 160554145) is ethyl 4-[5-[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)phenyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate.

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

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

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

The InChIKey is QYLOOFQLNZGVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N7O5S/c1-3-39-24(38)35-12-10-34(11-13-35)23-31-30-22(41-23)15-19(36)17-4-5-20(40-25(26,27)28)18(14-17)29-21(37)16-33-8-6-32(2)7-9-33/h4-5,14H,3,6-13,15-16H2,1-2H3,(H,29,37).

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

ethyl 4-[5-[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)phenyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 599.64 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)phenyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 160554145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).