[2-acetamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl N-aminocarbamate

C8H9F3N4O3S — CID 123458990

IUPAC[2-acetamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl N-aminocarbamate
SMILESCC(=O)Nc1nc(C(F)(F)F)c(COC(=O)NN)s1
InChIInChI=1S/C8H9F3N4O3S/c1-3(16)13-6-14-5(8(9,10)11)4(19-6)2-18-7(17)15-12/h2,12H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyQGVHWIRPDJVYFG-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.22
Rot. Bonds3

About [2-acetamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl N-aminocarbamate

[2-acetamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl N-aminocarbamate (PubChem CID 123458990) has the molecular formula C8H9F3N4O3S and a molecular weight of 298.25 g/mol. Its IUPAC name is [2-acetamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl N-aminocarbamate.

Molecular Properties

Compound Name[2-acetamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl N-aminocarbamate
PubChem CID123458990
Molecular FormulaC8H9F3N4O3S
Molecular Weight298.25 g/mol
Exact Mass298.03
IUPAC Name[2-acetamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl N-aminocarbamate
SMILESCC(=O)Nc1nc(C(F)(F)F)c(COC(=O)NN)s1
InChIInChI=1S/C8H9F3N4O3S/c1-3(16)13-6-14-5(8(9,10)11)4(19-6)2-18-7(17)15-12/h2,12H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyQGVHWIRPDJVYFG-UHFFFAOYSA-N
XLogP1.22
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 86586329
2-amino-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
CID 138459320
4,6-diethoxy-N-[5-ethyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
CID 135312690
4,6-dimethoxy-N-[5-(3-methoxypropyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
CID 135312681
ethyl 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560961
tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 118545134
N-[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]acetamide
CID 15091385
2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)acetic acid
CID 82058750
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
CID 121028814
ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560761
ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84561176
ethane;N-[4-[3-hydroxy-4-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]acetamide
CID 167489119

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl N-aminocarbamate?
The IUPAC name of [2-acetamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl N-aminocarbamate (CID 123458990) is [2-acetamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl N-aminocarbamate.
What is the SMILES notation for [2-acetamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl N-aminocarbamate?
The canonical SMILES for [2-acetamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl N-aminocarbamate is CC(=O)Nc1nc(C(F)(F)F)c(COC(=O)NN)s1.
What is the InChIKey of [2-acetamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl N-aminocarbamate?
The InChIKey is QGVHWIRPDJVYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O3S/c1-3(16)13-6-14-5(8(9,10)11)4(19-6)2-18-7(17)15-12/h2,12H2,1H3,(H,15,17)(H,13,14,16).
What are the key properties of [2-acetamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl N-aminocarbamate?
[2-acetamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl N-aminocarbamate has a molecular weight of 298.25 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl N-aminocarbamate is sourced from PubChem (CID 123458990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).