3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide

C17H18BrN3O3S — CID 55843736

IUPAC3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)N(C)Cc2cc(Br)cs2)c1
InChIInChI=1S/C17H18BrN3O3S/c1-10(22)19-14-4-12(5-15(7-14)20-11(2)23)17(24)21(3)8-16-6-13(18)9-25-16/h4-7,9H,8H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyREAHSLCSAIAICA-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.70
Rot. Bonds5

About 3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide

3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide (PubChem CID 55843736) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is 3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide
PubChem CID55843736
Molecular FormulaC17H18BrN3O3S
Molecular Weight424.32 g/mol
Exact Mass423.03
IUPAC Name3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)N(C)Cc2cc(Br)cs2)c1
InChIInChI=1S/C17H18BrN3O3S/c1-10(22)19-14-4-12(5-15(7-14)20-11(2)23)17(24)21(3)8-16-6-13(18)9-25-16/h4-7,9H,8H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyREAHSLCSAIAICA-UHFFFAOYSA-N
XLogP3.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-diacetamido-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 17429130
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide
CID 55780946
N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,5-dimethylbenzamide
CID 112695551
N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide
CID 63531679
4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide
CID 48858058
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylbenzamide
CID 47421884
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220863
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
CID 62174359
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730250
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide
CID 107026057

Frequently Asked Questions

What is the IUPAC name of 3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide?
The IUPAC name of 3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide (CID 55843736) is 3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for 3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide?
The canonical SMILES for 3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide is CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N(C)Cc2cc(Br)cs2)c1.
What is the InChIKey of 3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide?
The InChIKey is REAHSLCSAIAICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3S/c1-10(22)19-14-4-12(5-15(7-14)20-11(2)23)17(24)21(3)8-16-6-13(18)9-25-16/h4-7,9H,8H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of 3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide?
3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide has a molecular weight of 424.32 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 55843736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).