5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid

C11H15F3N2O2S — CID 112737726

IUPAC5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid
SMILESCc1nc(NCCC(CC(=O)O)C(F)(F)F)sc1C
InChIInChI=1S/C11H15F3N2O2S/c1-6-7(2)19-10(16-6)15-4-3-8(5-9(17)18)11(12,13)14/h8H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQQHWYKSEMAJNBU-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.22
Rot. Bonds6

About 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid

5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid (PubChem CID 112737726) has the molecular formula C11H15F3N2O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid
PubChem CID112737726
Molecular FormulaC11H15F3N2O2S
Molecular Weight296.31 g/mol
Exact Mass296.08
IUPAC Name5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid
SMILESCc1nc(NCCC(CC(=O)O)C(F)(F)F)sc1C
InChIInChI=1S/C11H15F3N2O2S/c1-6-7(2)19-10(16-6)15-4-3-8(5-9(17)18)11(12,13)14/h8H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQQHWYKSEMAJNBU-UHFFFAOYSA-N
XLogP3.22
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid?
The IUPAC name of 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid (CID 112737726) is 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid is Cc1nc(NCCC(CC(=O)O)C(F)(F)F)sc1C.
What is the InChIKey of 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid?
The InChIKey is QQHWYKSEMAJNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S/c1-6-7(2)19-10(16-6)15-4-3-8(5-9(17)18)11(12,13)14/h8H,3-5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid?
5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid has a molecular weight of 296.31 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 112737726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).