N-[5-[(2-aminoethylamino)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide

C8H11F3N4OS — CID 88680398

IUPACN-[5-[(2-aminoethylamino)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
SMILESNCCNCc1cnc(NC(=O)C(F)(F)F)s1
InChIInChI=1S/C8H11F3N4OS/c9-8(10,11)6(16)15-7-14-4-5(17-7)3-13-2-1-12/h4,13H,1-3,12H2,(H,14,15,16)
InChIKeyTUBVUBFLEPGMMH-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.69
Rot. Bonds5

About N-[5-[(2-aminoethylamino)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide

N-[5-[(2-aminoethylamino)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 88680398) has the molecular formula C8H11F3N4OS and a molecular weight of 268.26 g/mol. Its IUPAC name is N-[5-[(2-aminoethylamino)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-[(2-aminoethylamino)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
PubChem CID88680398
Molecular FormulaC8H11F3N4OS
Molecular Weight268.26 g/mol
Exact Mass268.06
IUPAC NameN-[5-[(2-aminoethylamino)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
SMILESNCCNCc1cnc(NC(=O)C(F)(F)F)s1
InChIInChI=1S/C8H11F3N4OS/c9-8(10,11)6(16)15-7-14-4-5(17-7)3-13-2-1-12/h4,13H,1-3,12H2,(H,14,15,16)
InChIKeyTUBVUBFLEPGMMH-UHFFFAOYSA-N
XLogP0.69
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-aminoethylamino)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-[(2-aminoethylamino)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide (CID 88680398) is N-[5-[(2-aminoethylamino)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-[(2-aminoethylamino)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-[(2-aminoethylamino)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide is NCCNCc1cnc(NC(=O)C(F)(F)F)s1.
What is the InChIKey of N-[5-[(2-aminoethylamino)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is TUBVUBFLEPGMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4OS/c9-8(10,11)6(16)15-7-14-4-5(17-7)3-13-2-1-12/h4,13H,1-3,12H2,(H,14,15,16).
What are the key properties of N-[5-[(2-aminoethylamino)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
N-[5-[(2-aminoethylamino)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 268.26 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-aminoethylamino)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 88680398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).