N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide

C16H16ClF3N2O2S — CID 55895563

IUPACN-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCc1nc(NC(=O)CCOCC(F)(F)F)sc1Cc1ccccc1Cl
InChIInChI=1S/C16H16ClF3N2O2S/c1-10-13(8-11-4-2-3-5-12(11)17)25-15(21-10)22-14(23)6-7-24-9-16(18,19)20/h2-5H,6-9H2,1H3,(H,21,22,23)
InChIKeyDSIJADVEKAVYEG-UHFFFAOYSA-N
MW392.83 g/mol
LogP4.60
Rot. Bonds7

About N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide

N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 55895563) has the molecular formula C16H16ClF3N2O2S and a molecular weight of 392.83 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID55895563
Molecular FormulaC16H16ClF3N2O2S
Molecular Weight392.83 g/mol
Exact Mass392.06
IUPAC NameN-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCc1nc(NC(=O)CCOCC(F)(F)F)sc1Cc1ccccc1Cl
InChIInChI=1S/C16H16ClF3N2O2S/c1-10-13(8-11-4-2-3-5-12(11)17)25-15(21-10)22-14(23)6-7-24-9-16(18,19)20/h2-5H,6-9H2,1H3,(H,21,22,23)
InChIKeyDSIJADVEKAVYEG-UHFFFAOYSA-N
XLogP4.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.83
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[cyclopropyl(methyl)amino]acetamide
CID 86874999
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide
CID 52699541
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide
CID 43836971
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(tetrazol-1-yl)acetamide
CID 60531739
4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122094987
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 43836598
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 55841292
1-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122094985
N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103805508
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]piperidine-3-carboxamide
CID 126782049
2-(methylcarbamoylamino)-N-[4-methyl-5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 75392898
2,2,2-trifluoroethyl N-[2-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 78903259

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 55895563) is N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide is Cc1nc(NC(=O)CCOCC(F)(F)F)sc1Cc1ccccc1Cl.
What is the InChIKey of N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is DSIJADVEKAVYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O2S/c1-10-13(8-11-4-2-3-5-12(11)17)25-15(21-10)22-14(23)6-7-24-9-16(18,19)20/h2-5H,6-9H2,1H3,(H,21,22,23).
What are the key properties of N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 392.83 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 55895563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).