ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate

C27H24FN5O4S — CID 3256290

About ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate

ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate (PubChem CID 3256290) has the molecular formula C27H24FN5O4S and a molecular weight of 533.59 g/mol. Its IUPAC name is ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate
• PubChem CID: 3256290
• Molecular Formula: C27H24FN5O4S
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.15
• IUPAC Name: ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1
• InChI: InChI=1S/C27H24FN5O4S/c1-2-37-25(35)19-10-14-21(15-11-19)29-26(36)30-22(16-17-6-4-3-5-7-17)23(34)31-27-33-32-24(38-27)18-8-12-20(28)13-9-18/h3-15,22H,2,16H2,1H3,(H2,29,30,36)(H,31,33,34)
• InChIKey: JZSBJNWMUBEEKN-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate?

The IUPAC name of ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate (CID 3256290) is ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate.

What is the SMILES notation for ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate?

The canonical SMILES for ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1.

What is the InChIKey of ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate?

The InChIKey is JZSBJNWMUBEEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4S/c1-2-37-25(35)19-10-14-21(15-11-19)29-26(36)30-22(16-17-6-4-3-5-7-17)23(34)31-27-33-32-24(38-27)18-8-12-20(28)13-9-18/h3-15,22H,2,16H2,1H3,(H2,29,30,36)(H,31,33,34).

What are the key properties of ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate?

ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate has a molecular weight of 533.59 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 3256290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).