2-[1-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

C11H14F3N3O3S — CID 66375322

IUPAC2-[1-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)N(C)CCC(F)(F)F)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H14F3N3O3S/c1-6(8-16-7(5-21-8)9(18)19)15-10(20)17(2)4-3-11(12,13)14/h5-6H,3-4H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyANRYRFWEOGWOBU-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.50
Rot. Bonds5

About 2-[1-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66375322) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-[1-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66375322
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Name2-[1-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)N(C)CCC(F)(F)F)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H14F3N3O3S/c1-6(8-16-7(5-21-8)9(18)19)15-10(20)17(2)4-3-11(12,13)14/h5-6H,3-4H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyANRYRFWEOGWOBU-UHFFFAOYSA-N
XLogP2.50
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66375322) is 2-[1-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)N(C)CCC(F)(F)F)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ANRYRFWEOGWOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-6(8-16-7(5-21-8)9(18)19)15-10(20)17(2)4-3-11(12,13)14/h5-6H,3-4H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 2-[1-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 325.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66375322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).