N-[(5-bromothiophen-2-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide

C17H14BrFN2OS2 — CID 31799520

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
SMILESCN(Cc1ccc(Br)s1)C(=O)Cc1csc(-c2cccc(F)c2)n1
InChIInChI=1S/C17H14BrFN2OS2/c1-21(9-14-5-6-15(18)24-14)16(22)8-13-10-23-17(20-13)11-3-2-4-12(19)7-11/h2-7,10H,8-9H2,1H3
InChIKeyVJCVCSWKMHDVPT-UHFFFAOYSA-N
MW425.35 g/mol
LogP4.97
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide

N-[(5-bromothiophen-2-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide (PubChem CID 31799520) has the molecular formula C17H14BrFN2OS2 and a molecular weight of 425.35 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
PubChem CID31799520
Molecular FormulaC17H14BrFN2OS2
Molecular Weight425.35 g/mol
Exact Mass423.97
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
SMILESCN(Cc1ccc(Br)s1)C(=O)Cc1csc(-c2cccc(F)c2)n1
InChIInChI=1S/C17H14BrFN2OS2/c1-21(9-14-5-6-15(18)24-14)16(22)8-13-10-23-17(20-13)11-3-2-4-12(19)7-11/h2-7,10H,8-9H2,1H3
InChIKeyVJCVCSWKMHDVPT-UHFFFAOYSA-N
XLogP4.97
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide (CID 31799520) is N-[(5-bromothiophen-2-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide is CN(Cc1ccc(Br)s1)C(=O)Cc1csc(-c2cccc(F)c2)n1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide?
The InChIKey is VJCVCSWKMHDVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2OS2/c1-21(9-14-5-6-15(18)24-14)16(22)8-13-10-23-17(20-13)11-3-2-4-12(19)7-11/h2-7,10H,8-9H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide?
N-[(5-bromothiophen-2-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide has a molecular weight of 425.35 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 31799520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).