2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C20H20FN3O2S2 — CID 59759364

IUPAC2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCNc2ccc(-c3ccc(F)cc3)nc2)cs1)C(=O)O
InChIInChI=1S/C20H20FN3O2S2/c1-20(2,18(25)26)28-19-24-16(12-27-19)9-10-22-15-7-8-17(23-11-15)13-3-5-14(21)6-4-13/h3-8,11-12,22H,9-10H2,1-2H3,(H,25,26)
InChIKeyCVELSCHQFFVTTK-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.95
Rot. Bonds8

About 2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759364) has the molecular formula C20H20FN3O2S2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59759364
Molecular FormulaC20H20FN3O2S2
Molecular Weight417.53 g/mol
Exact Mass417.10
IUPAC Name2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCNc2ccc(-c3ccc(F)cc3)nc2)cs1)C(=O)O
InChIInChI=1S/C20H20FN3O2S2/c1-20(2,18(25)26)28-19-24-16(12-27-19)9-10-22-15-7-8-17(23-11-15)13-3-5-14(21)6-4-13/h3-8,11-12,22H,9-10H2,1-2H3,(H,25,26)
InChIKeyCVELSCHQFFVTTK-UHFFFAOYSA-N
XLogP4.95
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
CID 67398031
2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59758863
2-[[4-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759041
2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59759125
2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 67396887
2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759040
2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759330
2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 143570784
2-methyl-2-[[4-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
CID 67398751
2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759209
tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate
CID 59759366
2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59758949

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759364) is 2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(CCNc2ccc(-c3ccc(F)cc3)nc2)cs1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is CVELSCHQFFVTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S2/c1-20(2,18(25)26)28-19-24-16(12-27-19)9-10-22-15-7-8-17(23-11-15)13-3-5-14(21)6-4-13/h3-8,11-12,22H,9-10H2,1-2H3,(H,25,26).
What are the key properties of 2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 417.53 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).