3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid

C24H25F3N2O3S — CID 59773045

IUPAC3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2sc(-c3ccc(C4CCCCC4)c(C(F)(F)F)c3)cn2c1=O
InChIInChI=1S/C24H25F3N2O3S/c25-24(26,27)19-12-16(6-8-18(19)15-4-2-1-3-5-15)20-14-29-21(33-20)9-7-17(23(29)32)13-28-11-10-22(30)31/h6-9,12,14-15,28H,1-5,10-11,13H2,(H,30,31)
InChIKeyVZPHTPMFIACLMZ-UHFFFAOYSA-N
MW478.54 g/mol
LogP5.66
Rot. Bonds7

About 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid

3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid (PubChem CID 59773045) has the molecular formula C24H25F3N2O3S and a molecular weight of 478.54 g/mol. Its IUPAC name is 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid
PubChem CID59773045
Molecular FormulaC24H25F3N2O3S
Molecular Weight478.54 g/mol
Exact Mass478.15
IUPAC Name3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2sc(-c3ccc(C4CCCCC4)c(C(F)(F)F)c3)cn2c1=O
InChIInChI=1S/C24H25F3N2O3S/c25-24(26,27)19-12-16(6-8-18(19)15-4-2-1-3-5-15)20-14-29-21(33-20)9-7-17(23(29)32)13-28-11-10-22(30)31/h6-9,12,14-15,28H,1-5,10-11,13H2,(H,30,31)
InChIKeyVZPHTPMFIACLMZ-UHFFFAOYSA-N
XLogP5.66
TPSA70.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic 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

3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid
CID 59773058
3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid
CID 11179154
3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid
CID 91283419
3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
CID 126659420
3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid
CID 87260634
CID 89097102
CID 89097102
3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane
CID 142971056
3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid
CID 87544317
3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid
CID 73085970
3-[[6-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid
CID 75057816
4-cycloheptyl-3-(trifluoromethyl)benzamide
CID 143924548
3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 159427868

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid (CID 59773045) is 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid is O=C(O)CCNCc1ccc2sc(-c3ccc(C4CCCCC4)c(C(F)(F)F)c3)cn2c1=O.
What is the InChIKey of 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid?
The InChIKey is VZPHTPMFIACLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3S/c25-24(26,27)19-12-16(6-8-18(19)15-4-2-1-3-5-15)20-14-29-21(33-20)9-7-17(23(29)32)13-28-11-10-22(30)31/h6-9,12,14-15,28H,1-5,10-11,13H2,(H,30,31).
What are the key properties of 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid?
3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid has a molecular weight of 478.54 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid is sourced from PubChem (CID 59773045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).