2-[1-(1,3-thiazol-2-yl)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C11H14F3N3O3S — CID 79264659

IUPAC2-[1-(1,3-thiazol-2-yl)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC(NC(=O)N(CC(=O)O)CC(F)(F)F)c1nccs1
InChIInChI=1S/C11H14F3N3O3S/c1-2-7(9-15-3-4-21-9)16-10(20)17(5-8(18)19)6-11(12,13)14/h3-4,7H,2,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeySJRBPLHIILXVQF-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.25
Rot. Bonds6

About 2-[1-(1,3-thiazol-2-yl)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[1-(1,3-thiazol-2-yl)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79264659) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-[1-(1,3-thiazol-2-yl)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(1,3-thiazol-2-yl)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79264659
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Name2-[1-(1,3-thiazol-2-yl)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC(NC(=O)N(CC(=O)O)CC(F)(F)F)c1nccs1
InChIInChI=1S/C11H14F3N3O3S/c1-2-7(9-15-3-4-21-9)16-10(20)17(5-8(18)19)6-11(12,13)14/h3-4,7H,2,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeySJRBPLHIILXVQF-UHFFFAOYSA-N
XLogP2.25
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-thiazol-2-yl)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-(1,3-thiazol-2-yl)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79264659) is 2-[1-(1,3-thiazol-2-yl)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(1,3-thiazol-2-yl)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(1,3-thiazol-2-yl)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCC(NC(=O)N(CC(=O)O)CC(F)(F)F)c1nccs1.
What is the InChIKey of 2-[1-(1,3-thiazol-2-yl)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is SJRBPLHIILXVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-2-7(9-15-3-4-21-9)16-10(20)17(5-8(18)19)6-11(12,13)14/h3-4,7H,2,5-6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[1-(1,3-thiazol-2-yl)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-(1,3-thiazol-2-yl)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 325.31 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-thiazol-2-yl)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79264659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).