N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide

C17H19BrN2O2S — CID 55780946

IUPACN-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)N(C)Cc2cc(Br)cs2)cc1
InChIInChI=1S/C17H19BrN2O2S/c1-11(2)16(21)19-14-6-4-12(5-7-14)17(22)20(3)9-15-8-13(18)10-23-15/h4-8,10-11H,9H2,1-3H3,(H,19,21)
InChIKeyWKLCAXFIHHLFQR-UHFFFAOYSA-N
MW395.32 g/mol
LogP4.38
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide (PubChem CID 55780946) has the molecular formula C17H19BrN2O2S and a molecular weight of 395.32 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide
PubChem CID55780946
Molecular FormulaC17H19BrN2O2S
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)N(C)Cc2cc(Br)cs2)cc1
InChIInChI=1S/C17H19BrN2O2S/c1-11(2)16(21)19-14-6-4-12(5-7-14)17(22)20(3)9-15-8-13(18)10-23-15/h4-8,10-11H,9H2,1-3H3,(H,19,21)
InChIKeyWKLCAXFIHHLFQR-UHFFFAOYSA-N
XLogP4.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide
CID 63531679
3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide
CID 55843736
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
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220863
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide
CID 107026057
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
CID 62174359
N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,5-dimethylbenzamide
CID 112695551
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730250
4-bromo-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 42120723
(2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid
CID 114007343

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide (CID 55780946) is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide is CC(C)C(=O)Nc1ccc(C(=O)N(C)Cc2cc(Br)cs2)cc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide?
The InChIKey is WKLCAXFIHHLFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2S/c1-11(2)16(21)19-14-6-4-12(5-7-14)17(22)20(3)9-15-8-13(18)10-23-15/h4-8,10-11H,9H2,1-3H3,(H,19,21).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide?
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide has a molecular weight of 395.32 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide is sourced from PubChem (CID 55780946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).