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

C22H23ClF3N3O2S2 — CID 67401306

IUPAC2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
SMILESCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1.Cl
InChIInChI=1S/C22H22F3N3O2S2.ClH/c1-21(2,19(29)30)32-20-27-17(13-31-20)10-11-28(3)18-9-6-15(12-26-18)14-4-7-16(8-5-14)22(23,24)25;/h4-9,12-13H,10-11H2,1-3H3,(H,29,30);1H
InChIKeyMDIZWRUDAYBPGB-UHFFFAOYSA-N
MW518.03 g/mol
LogP6.28
Rot. Bonds8

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

2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride (PubChem CID 67401306) has the molecular formula C22H23ClF3N3O2S2 and a molecular weight of 518.03 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
PubChem CID67401306
Molecular FormulaC22H23ClF3N3O2S2
Molecular Weight518.03 g/mol
Exact Mass517.09
IUPAC Name2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
SMILESCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1.Cl
InChIInChI=1S/C22H22F3N3O2S2.ClH/c1-21(2,19(29)30)32-20-27-17(13-31-20)10-11-28(3)18-9-6-15(12-26-18)14-4-7-16(8-5-14)22(23,24)25;/h4-9,12-13H,10-11H2,1-3H3,(H,29,30);1H
InChIKeyMDIZWRUDAYBPGB-UHFFFAOYSA-N
XLogP6.28
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.03
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(4-Pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44144355
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-pyridin-2-ylacetamide
CID 2030686
N-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(5-phenyl-2-pyridinyl)sulfanyl]acetamide
CID 70694654
4-Phenyl-2-[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-1,3-thiazole
CID 2746226
N-[4-(1,1-difluorooctyl)phenyl]-N-[4-(3-pyridyl)thiazol-2-yl]acetamide
CID 58966366
2-Methyl-4-[(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118744952
4-[[4-(4-Fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118745385
2-Methyl-4-[(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118746014
2-Methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118746671
N-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 9907031
Foropafant fumarate
CID 9938199
2-Methyl-2-[[4-[2-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 11641314

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
The IUPAC name of 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride (CID 67401306) is 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride is CN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1.Cl.
What is the InChIKey of 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
The InChIKey is MDIZWRUDAYBPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2S2.ClH/c1-21(2,19(29)30)32-20-27-17(13-31-20)10-11-28(3)18-9-6-15(12-26-18)14-4-7-16(8-5-14)22(23,24)25;/h4-9,12-13H,10-11H2,1-3H3,(H,29,30);1H.
What are the key properties of 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride has a molecular weight of 518.03 g/mol, XLogP of 6.28, 8 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-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride is sourced from PubChem (CID 67401306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).