N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide

C21H17ClN2O2S — CID 8005575

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H17ClN2O2S/c1-24(13-19-10-11-20(22)27-19)21(25)14-26-18-8-6-17(7-9-18)16-4-2-15(12-23)3-5-16/h2-11H,13-14H2,1H3
InChIKeyWEOKVNHMPLEQQL-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.98
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide

N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide (PubChem CID 8005575) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide
PubChem CID8005575
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H17ClN2O2S/c1-24(13-19-10-11-20(22)27-19)21(25)14-26-18-8-6-17(7-9-18)16-4-2-15(12-23)3-5-16/h2-11H,13-14H2,1H3
InChIKeyWEOKVNHMPLEQQL-UHFFFAOYSA-N
XLogP4.98
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide
CID 9107496
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(4-methylphenoxy)acetamide
CID 78791448
N-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide
CID 112828001
4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile
CID 60669901
2-(4-cyanophenoxy)-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 7535470
2-[4-(4-cyanophenyl)phenoxy]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 78759927
N-[(4-cyanophenyl)methyl]-2-(4-fluorophenoxy)-N-methylacetamide
CID 39858491
2-(4-cyanophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide
CID 47402694
N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide
CID 61394479
N-[(5-bromothiophen-2-yl)methyl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 78792233
2-(4-cyanophenoxy)-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 2527758
[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate
CID 9201883

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide (CID 8005575) is N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide is CN(Cc1ccc(Cl)s1)C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide?
The InChIKey is WEOKVNHMPLEQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c1-24(13-19-10-11-20(22)27-19)21(25)14-26-18-8-6-17(7-9-18)16-4-2-15(12-23)3-5-16/h2-11H,13-14H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide has a molecular weight of 396.90 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide is sourced from PubChem (CID 8005575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).