2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C23H24F3N3O2S2 — CID 59758953

IUPAC2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C23H24F3N3O2S2/c1-15-4-9-19(27-12-15)29(13-16-5-7-17(8-6-16)23(24,25)26)11-10-18-14-32-21(28-18)33-22(2,3)20(30)31/h4-9,12,14H,10-11,13H2,1-3H3,(H,30,31)
InChIKeyXQJICODTQSINKD-UHFFFAOYSA-N
MW495.59 g/mol
LogP6.07
Rot. Bonds9

About 2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 59758953) has the molecular formula C23H24F3N3O2S2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID59758953
Molecular FormulaC23H24F3N3O2S2
Molecular Weight495.59 g/mol
Exact Mass495.13
IUPAC Name2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C23H24F3N3O2S2/c1-15-4-9-19(27-12-15)29(13-16-5-7-17(8-6-16)23(24,25)26)11-10-18-14-32-21(28-18)33-22(2,3)20(30)31/h4-9,12,14H,10-11,13H2,1-3H3,(H,30,31)
InChIKeyXQJICODTQSINKD-UHFFFAOYSA-N
XLogP6.07
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 59758953) is 2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is Cc1ccc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is XQJICODTQSINKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2S2/c1-15-4-9-19(27-12-15)29(13-16-5-7-17(8-6-16)23(24,25)26)11-10-18-14-32-21(28-18)33-22(2,3)20(30)31/h4-9,12,14H,10-11,13H2,1-3H3,(H,30,31).
What are the key properties of 2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 495.59 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 59758953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).