2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide

C16H15ClF3N3O3S — CID 52658941

IUPAC2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C16H15ClF3N3O3S/c1-9-14(15(25)21-6-12(24)22-8-16(18,19)20)27-13(23-9)7-26-11-4-2-10(17)3-5-11/h2-5H,6-8H2,1H3,(H,21,25)(H,22,24)
InChIKeyPIBHSTALWGLZNT-UHFFFAOYSA-N
MW421.83 g/mol
LogP3.09
Rot. Bonds7

About 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide

2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 52658941) has the molecular formula C16H15ClF3N3O3S and a molecular weight of 421.83 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide
PubChem CID52658941
Molecular FormulaC16H15ClF3N3O3S
Molecular Weight421.83 g/mol
Exact Mass421.05
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C16H15ClF3N3O3S/c1-9-14(15(25)21-6-12(24)22-8-16(18,19)20)27-13(23-9)7-26-11-4-2-10(17)3-5-11/h2-5H,6-8H2,1H3,(H,21,25)(H,22,24)
InChIKeyPIBHSTALWGLZNT-UHFFFAOYSA-N
XLogP3.09
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55546254
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide
CID 55720156
N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936066
2-[(4-chlorophenoxy)methyl]-4-methyl-N,N-di(propan-2-yl)-1,3-thiazole-5-carboxamide
CID 56530490
3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
CID 119232739
2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 155946449
2-[(4-chlorophenoxy)methyl]-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55654256
2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methoxybutanoic acid
CID 120703125
3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid
CID 119191212
2-[(4-chlorophenoxy)methyl]-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55797096
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 51962865
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 46655489

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide (CID 52658941) is 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide is Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)NCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is PIBHSTALWGLZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O3S/c1-9-14(15(25)21-6-12(24)22-8-16(18,19)20)27-13(23-9)7-26-11-4-2-10(17)3-5-11/h2-5H,6-8H2,1H3,(H,21,25)(H,22,24).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide?
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 421.83 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 52658941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).