ethyl 2-[4-[4-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate

C25H33FN4O4S — CID 58870739

IUPACethyl 2-[4-[4-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
SMILESCCCN1CCN(c2ccc(N3CCN(C(C(=O)OCC)c4ccccc4)CC3)c(F)c2)S1(=O)=O
InChIInChI=1S/C25H33FN4O4S/c1-3-12-29-17-18-30(35(29,32)33)21-10-11-23(22(26)19-21)27-13-15-28(16-14-27)24(25(31)34-4-2)20-8-6-5-7-9-20/h5-11,19,24H,3-4,12-18H2,1-2H3
InChIKeyQGARKXQQTFQUCA-UHFFFAOYSA-N
MW504.63 g/mol
LogP3.03
Rot. Bonds8

About ethyl 2-[4-[4-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate

ethyl 2-[4-[4-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate (PubChem CID 58870739) has the molecular formula C25H33FN4O4S and a molecular weight of 504.63 g/mol. Its IUPAC name is ethyl 2-[4-[4-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
PubChem CID58870739
Molecular FormulaC25H33FN4O4S
Molecular Weight504.63 g/mol
Exact Mass504.22
IUPAC Nameethyl 2-[4-[4-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
SMILESCCCN1CCN(c2ccc(N3CCN(C(C(=O)OCC)c4ccccc4)CC3)c(F)c2)S1(=O)=O
InChIInChI=1S/C25H33FN4O4S/c1-3-12-29-17-18-30(35(29,32)33)21-10-11-23(22(26)19-21)27-13-15-28(16-14-27)24(25(31)34-4-2)20-8-6-5-7-9-20/h5-11,19,24H,3-4,12-18H2,1-2H3
InChIKeyQGARKXQQTFQUCA-UHFFFAOYSA-N
XLogP3.03
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
The IUPAC name of ethyl 2-[4-[4-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate (CID 58870739) is ethyl 2-[4-[4-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[4-[4-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[4-[4-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate is CCCN1CCN(c2ccc(N3CCN(C(C(=O)OCC)c4ccccc4)CC3)c(F)c2)S1(=O)=O.
What is the InChIKey of ethyl 2-[4-[4-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
The InChIKey is QGARKXQQTFQUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O4S/c1-3-12-29-17-18-30(35(29,32)33)21-10-11-23(22(26)19-21)27-13-15-28(16-14-27)24(25(31)34-4-2)20-8-6-5-7-9-20/h5-11,19,24H,3-4,12-18H2,1-2H3.
What are the key properties of ethyl 2-[4-[4-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
ethyl 2-[4-[4-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate has a molecular weight of 504.63 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate is sourced from PubChem (CID 58870739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).