N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-bromo-5-fluorobenzamide

C17H13BrFN3O2S2 — CID 55756304

IUPACN-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-bromo-5-fluorobenzamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)c3cc(F)cc(Br)c3)n2)s1
InChIInChI=1S/C17H13BrFN3O2S2/c1-9(23)20-7-13-2-3-15(26-13)14-8-25-17(21-14)22-16(24)10-4-11(18)6-12(19)5-10/h2-6,8H,7H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyXEMZPJJDDOICMC-UHFFFAOYSA-N
MW454.35 g/mol
LogP4.66
Rot. Bonds5

About N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-bromo-5-fluorobenzamide

N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-bromo-5-fluorobenzamide (PubChem CID 55756304) has the molecular formula C17H13BrFN3O2S2 and a molecular weight of 454.35 g/mol. Its IUPAC name is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-bromo-5-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-bromo-5-fluorobenzamide
PubChem CID55756304
Molecular FormulaC17H13BrFN3O2S2
Molecular Weight454.35 g/mol
Exact Mass452.96
IUPAC NameN-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-bromo-5-fluorobenzamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)c3cc(F)cc(Br)c3)n2)s1
InChIInChI=1S/C17H13BrFN3O2S2/c1-9(23)20-7-13-2-3-15(26-13)14-8-25-17(21-14)22-16(24)10-4-11(18)6-12(19)5-10/h2-6,8H,7H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyXEMZPJJDDOICMC-UHFFFAOYSA-N
XLogP4.66
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 55372926
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-ethoxy-4-propoxybenzamide
CID 55373062
N-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
CID 67849968
methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate
CID 30749165
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 27287507
3-bromo-5-fluoro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 55722696
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-cyanophenyl)benzamide
CID 33002723
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(N-methylanilino)benzamide
CID 55756263
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-benzyl-1,3-thiazole-4-carboxamide
CID 55668720
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55756242
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 55520765
3-fluoro-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]benzamide
CID 17488005

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-bromo-5-fluorobenzamide?
The IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-bromo-5-fluorobenzamide (CID 55756304) is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-bromo-5-fluorobenzamide.
What is the SMILES notation for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-bromo-5-fluorobenzamide?
The canonical SMILES for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-bromo-5-fluorobenzamide is CC(=O)NCc1ccc(-c2csc(NC(=O)c3cc(F)cc(Br)c3)n2)s1.
What is the InChIKey of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-bromo-5-fluorobenzamide?
The InChIKey is XEMZPJJDDOICMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O2S2/c1-9(23)20-7-13-2-3-15(26-13)14-8-25-17(21-14)22-16(24)10-4-11(18)6-12(19)5-10/h2-6,8H,7H2,1H3,(H,20,23)(H,21,22,24).
What are the key properties of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-bromo-5-fluorobenzamide?
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-bromo-5-fluorobenzamide has a molecular weight of 454.35 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-bromo-5-fluorobenzamide is sourced from PubChem (CID 55756304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).