N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide

C18H18BrN3O2S — CID 56516643

IUPACN-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCc1ccc(Br)s1)c1ccccc1
InChIInChI=1S/C18H18BrN3O2S/c19-16-8-7-15(25-16)13-21-17(23)9-10-18(24)22(12-4-11-20)14-5-2-1-3-6-14/h1-3,5-8H,4,9-10,12-13H2,(H,21,23)
InChIKeyBJKUYSBAVPUFDI-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.85
Rot. Bonds8

About N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide

N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide (PubChem CID 56516643) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
PubChem CID56516643
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCc1ccc(Br)s1)c1ccccc1
InChIInChI=1S/C18H18BrN3O2S/c19-16-8-7-15(25-16)13-21-17(23)9-10-18(24)22(12-4-11-20)14-5-2-1-3-6-14/h1-3,5-8H,4,9-10,12-13H2,(H,21,23)
InChIKeyBJKUYSBAVPUFDI-UHFFFAOYSA-N
XLogP3.85
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide
CID 56574675
N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide
CID 56506344
N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505957
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505041
N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide
CID 56506481
N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
CID 56577763
N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide
CID 56538942
N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
CID 56540825
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515589
N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide
CID 56577667
N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide
CID 56513603
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56512779

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide (CID 56516643) is N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)NCc1ccc(Br)s1)c1ccccc1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The InChIKey is BJKUYSBAVPUFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c19-16-8-7-15(25-16)13-21-17(23)9-10-18(24)22(12-4-11-20)14-5-2-1-3-6-14/h1-3,5-8H,4,9-10,12-13H2,(H,21,23).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide has a molecular weight of 420.33 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide is sourced from PubChem (CID 56516643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).