N-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide

C17H18BrN3OS — CID 87016445

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide
SMILESCN(CC(=O)N(C)Cc1cc(Br)cs1)Cc1ccc(C#N)cc1
InChIInChI=1S/C17H18BrN3OS/c1-20(9-14-5-3-13(8-19)4-6-14)11-17(22)21(2)10-16-7-15(18)12-23-16/h3-7,12H,9-11H2,1-2H3
InChIKeyCLXPBIVLKICTHZ-UHFFFAOYSA-N
MW392.32 g/mol
LogP3.47
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide

N-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide (PubChem CID 87016445) has the molecular formula C17H18BrN3OS and a molecular weight of 392.32 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide
PubChem CID87016445
Molecular FormulaC17H18BrN3OS
Molecular Weight392.32 g/mol
Exact Mass391.04
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide
SMILESCN(CC(=O)N(C)Cc1cc(Br)cs1)Cc1ccc(C#N)cc1
InChIInChI=1S/C17H18BrN3OS/c1-20(9-14-5-3-13(8-19)4-6-14)11-17(22)21(2)10-16-7-15(18)12-23-16/h3-7,12H,9-11H2,1-2H3
InChIKeyCLXPBIVLKICTHZ-UHFFFAOYSA-N
XLogP3.47
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119912395
N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide
CID 47042133
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile
CID 54984570
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(4-sulfanylphenyl)acetamide
CID 107026055
2-[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetohydrazide
CID 105351841
2-[(5-bromothiophen-3-yl)methyl-methylamino]-N-(4-cyanophenyl)acetamide
CID 60977090
2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide
CID 55739001
N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide
CID 61394479
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide
CID 54876621
N-[(4-cyanophenyl)methyl]-N-methylbutanamide
CID 60737799
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 114328199
N-[(4-bromothiophen-2-yl)methyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 47042136

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide (CID 87016445) is N-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide is CN(CC(=O)N(C)Cc1cc(Br)cs1)Cc1ccc(C#N)cc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide?
The InChIKey is CLXPBIVLKICTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3OS/c1-20(9-14-5-3-13(8-19)4-6-14)11-17(22)21(2)10-16-7-15(18)12-23-16/h3-7,12H,9-11H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide?
N-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide has a molecular weight of 392.32 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 87016445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).