2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C11H14F3N3O3S — CID 79264652

IUPAC2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ncsc1CN(C)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H14F3N3O3S/c1-7-8(21-6-15-7)3-16(2)10(20)17(4-9(18)19)5-11(12,13)14/h6H,3-5H2,1-2H3,(H,18,19)
InChIKeyVAAPFDBHJGBEOU-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.95
Rot. Bonds5

About 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79264652) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79264652
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Name2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ncsc1CN(C)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H14F3N3O3S/c1-7-8(21-6-15-7)3-16(2)10(20)17(4-9(18)19)5-11(12,13)14/h6H,3-5H2,1-2H3,(H,18,19)
InChIKeyVAAPFDBHJGBEOU-UHFFFAOYSA-N
XLogP1.95
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79264652) is 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1ncsc1CN(C)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is VAAPFDBHJGBEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-7-8(21-6-15-7)3-16(2)10(20)17(4-9(18)19)5-11(12,13)14/h6H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 325.31 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79264652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).