ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate

C25H29FN6O3S — CID 4309828

About ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate

ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate (PubChem CID 4309828) has the molecular formula C25H29FN6O3S and a molecular weight of 512.61 g/mol. Its IUPAC name is ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate
• PubChem CID: 4309828
• Molecular Formula: C25H29FN6O3S
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.20
• IUPAC Name: ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)NCCN2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1
• InChI: InChI=1S/C25H29FN6O3S/c1-2-35-23(33)19-5-9-21(10-6-19)28-24(34)27-11-12-31-13-15-32(16-14-31)25-29-22(30-36-25)17-18-3-7-20(26)8-4-18/h3-10H,2,11-17H2,1H3,(H2,27,28,34)
• InChIKey: PZMIDCBBKSVIMX-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate?

The IUPAC name of ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate (CID 4309828) is ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate.

What is the SMILES notation for ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate?

The canonical SMILES for ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NCCN2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1.

What is the InChIKey of ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate?

The InChIKey is PZMIDCBBKSVIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O3S/c1-2-35-23(33)19-5-9-21(10-6-19)28-24(34)27-11-12-31-13-15-32(16-14-31)25-29-22(30-36-25)17-18-3-7-20(26)8-4-18/h3-10H,2,11-17H2,1H3,(H2,27,28,34).

What are the key properties of ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate?

ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate has a molecular weight of 512.61 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate is sourced from PubChem (CID 4309828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).