2-[[4-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C25H28FN3O3S2 — CID 59759424

IUPAC2-[[4-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)cs1)C(=O)O
InChIInChI=1S/C25H28FN3O3S2/c1-25(2,23(30)31)34-24-27-19(17-33-24)11-16-32-22-9-7-21(8-10-22)29-14-12-28(13-15-29)20-5-3-18(26)4-6-20/h3-10,17H,11-16H2,1-2H3,(H,30,31)
InChIKeyVPQOMNKVIYPJPA-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.19
Rot. Bonds9

About 2-[[4-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759424) has the molecular formula C25H28FN3O3S2 and a molecular weight of 501.65 g/mol. Its IUPAC name is 2-[[4-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59759424
Molecular FormulaC25H28FN3O3S2
Molecular Weight501.65 g/mol
Exact Mass501.16
IUPAC Name2-[[4-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)cs1)C(=O)O
InChIInChI=1S/C25H28FN3O3S2/c1-25(2,23(30)31)34-24-27-19(17-33-24)11-16-32-22-9-7-21(8-10-22)29-14-12-28(13-15-29)20-5-3-18(26)4-6-20/h3-10,17H,11-16H2,1-2H3,(H,30,31)
InChIKeyVPQOMNKVIYPJPA-UHFFFAOYSA-N
XLogP5.19
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759424) is 2-[[4-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(CCOc2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)cs1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is VPQOMNKVIYPJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S2/c1-25(2,23(30)31)34-24-27-19(17-33-24)11-16-32-22-9-7-21(8-10-22)29-14-12-28(13-15-29)20-5-3-18(26)4-6-20/h3-10,17H,11-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[[4-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 501.65 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).