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

C21H21F3N4O2S2 — CID 11677401

IUPAC2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1cnc(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C21H21F3N4O2S2/c1-20(2,18(29)30)32-19-27-15(12-31-19)8-9-28(3)17-11-25-16(10-26-17)13-4-6-14(7-5-13)21(22,23)24/h4-7,10-12H,8-9H2,1-3H3,(H,29,30)
InChIKeyYIAUKTBLXLHFDU-UHFFFAOYSA-N
MW482.55 g/mol
LogP5.25
Rot. Bonds8

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

2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 11677401) has the molecular formula C21H21F3N4O2S2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID11677401
Molecular FormulaC21H21F3N4O2S2
Molecular Weight482.55 g/mol
Exact Mass482.11
IUPAC Name2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1cnc(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C21H21F3N4O2S2/c1-20(2,18(29)30)32-19-27-15(12-31-19)8-9-28(3)17-11-25-16(10-26-17)13-4-6-14(7-5-13)21(22,23)24/h4-7,10-12H,8-9H2,1-3H3,(H,29,30)
InChIKeyYIAUKTBLXLHFDU-UHFFFAOYSA-N
XLogP5.25
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 11677401) is 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CN(CCc1csc(SC(C)(C)C(=O)O)n1)c1cnc(-c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is YIAUKTBLXLHFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S2/c1-20(2,18(29)30)32-19-27-15(12-31-19)8-9-28(3)17-11-25-16(10-26-17)13-4-6-14(7-5-13)21(22,23)24/h4-7,10-12H,8-9H2,1-3H3,(H,29,30).
What are the key properties of 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 482.55 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 11677401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).