5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide

C12H9BrF3N3O2S2 — CID 78897648

IUPAC5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide
SMILESCN(CC(=O)Nc1nc(C(F)(F)F)cs1)C(=O)c1ccc(Br)s1
InChIInChI=1S/C12H9BrF3N3O2S2/c1-19(10(21)6-2-3-8(13)23-6)4-9(20)18-11-17-7(5-22-11)12(14,15)16/h2-3,5H,4H2,1H3,(H,17,18,20)
InChIKeyZIHDLLYNPXORRG-UHFFFAOYSA-N
MW428.26 g/mol
LogP3.70
Rot. Bonds4

About 5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide

5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide (PubChem CID 78897648) has the molecular formula C12H9BrF3N3O2S2 and a molecular weight of 428.26 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide
PubChem CID78897648
Molecular FormulaC12H9BrF3N3O2S2
Molecular Weight428.26 g/mol
Exact Mass426.93
IUPAC Name5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide
SMILESCN(CC(=O)Nc1nc(C(F)(F)F)cs1)C(=O)c1ccc(Br)s1
InChIInChI=1S/C12H9BrF3N3O2S2/c1-19(10(21)6-2-3-8(13)23-6)4-9(20)18-11-17-7(5-22-11)12(14,15)16/h2-3,5H,4H2,1H3,(H,17,18,20)
InChIKeyZIHDLLYNPXORRG-UHFFFAOYSA-N
XLogP3.70
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.26
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-methyl-N-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]thiophene-2-carboxamide
CID 47278626
N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
CID 55883523
5-bromo-N-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 47276155
N-(3,4-dichlorophenyl)-2-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]amino]acetamide
CID 78875068
5-bromo-N-[2-(4-tert-butylanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55822167
ethyl 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 47061733
5-bromo-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 27794621
5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 52671880
5-bromo-N-methyl-N-[2-[2-(methylamino)ethylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 119501024
N-[2-[(2-amino-2-ethylbutyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
CID 119640733
5-bromo-N-methyl-N-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]thiophene-2-carboxamide
CID 47051943
2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid
CID 119212149

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide (CID 78897648) is 5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide is CN(CC(=O)Nc1nc(C(F)(F)F)cs1)C(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide?
The InChIKey is ZIHDLLYNPXORRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O2S2/c1-19(10(21)6-2-3-8(13)23-6)4-9(20)18-11-17-7(5-22-11)12(14,15)16/h2-3,5H,4H2,1H3,(H,17,18,20).
What are the key properties of 5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide?
5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide has a molecular weight of 428.26 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 78897648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).