methyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate

C11H14F3N3O3S — CID 5103390

IUPACmethyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate
SMILESCCC(=O)NC(Nc1ncc(C)s1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C11H14F3N3O3S/c1-4-7(18)16-10(8(19)20-3,11(12,13)14)17-9-15-5-6(2)21-9/h5H,4H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyISFOVPKSDHNHOV-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.82
Rot. Bonds5

About methyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate

methyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate (PubChem CID 5103390) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate
PubChem CID5103390
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Namemethyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate
SMILESCCC(=O)NC(Nc1ncc(C)s1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C11H14F3N3O3S/c1-4-7(18)16-10(8(19)20-3,11(12,13)14)17-9-15-5-6(2)21-9/h5H,4H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyISFOVPKSDHNHOV-UHFFFAOYSA-N
XLogP1.82
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(5-methyl-1,3-thiazol-2-yl)-2-(morpholin-4-yl)acetamide
CID 17634923
N-{1,1,1,3,3,3-hexafluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propan-2-yl}propanamide
CID 1208101
3-methyl-N-[2,2,2-trifluoro-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-(trifluoromethyl)ethyl]butanamide
CID 1717062
Methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
CID 4099293
Methyl 2-(acetylamino)-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
CID 24776168
ethyl N-methyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 47051864
N-ethyl-5-methyl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
CID 87961106
Methyl 4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoate
CID 141716072
N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide
CID 151164719
N-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propan-2-yl]acetamide
CID 1208098
methyl (2R)-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate
CID 1716889
methyl (2S)-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate
CID 1716890

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate (CID 5103390) is methyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate is CCC(=O)NC(Nc1ncc(C)s1)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate?
The InChIKey is ISFOVPKSDHNHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-4-7(18)16-10(8(19)20-3,11(12,13)14)17-9-15-5-6(2)21-9/h5H,4H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of methyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate?
methyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate has a molecular weight of 325.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate is sourced from PubChem (CID 5103390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).