N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetamide

C25H23N3O4S — CID 1472250

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetamide
SMILESCOc1ccc(CNC(=O)COc2ccc(-c3nccc(-c4cccs4)n3)cc2)cc1OC
InChIInChI=1S/C25H23N3O4S/c1-30-21-10-5-17(14-22(21)31-2)15-27-24(29)16-32-19-8-6-18(7-9-19)25-26-12-11-20(28-25)23-4-3-13-33-23/h3-14H,15-16H2,1-2H3,(H,27,29)
InChIKeyLXSJLOOPPCAOOD-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.58
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetamide (PubChem CID 1472250) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetamide
PubChem CID1472250
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetamide
SMILESCOc1ccc(CNC(=O)COc2ccc(-c3nccc(-c4cccs4)n3)cc2)cc1OC
InChIInChI=1S/C25H23N3O4S/c1-30-21-10-5-17(14-22(21)31-2)15-27-24(29)16-32-19-8-6-18(7-9-19)25-26-12-11-20(28-25)23-4-3-13-33-23/h3-14H,15-16H2,1-2H3,(H,27,29)
InChIKeyLXSJLOOPPCAOOD-UHFFFAOYSA-N
XLogP4.58
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(2-thiophen-2-ylpyrrolo[2,3-b]pyridin-1-yl)acetamide
CID 16672682
N-[(3,4-dimethoxyphenyl)methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 42189410
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 2568679
2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine
CID 3777504
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 1003782
N-[(3,4-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 9403922
N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55745979
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
2-[3-hydroxy-4-[2-(4-methylphenyl)pyrimidin-4-yl]phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 135887690
2-(4-methoxyphenoxy)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]acetamide
CID 16867657
N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9361168
N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-(4-phenoxyphenoxy)acetamide
CID 55845333

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetamide (CID 1472250) is N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetamide is COc1ccc(CNC(=O)COc2ccc(-c3nccc(-c4cccs4)n3)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetamide?
The InChIKey is LXSJLOOPPCAOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-30-21-10-5-17(14-22(21)31-2)15-27-24(29)16-32-19-8-6-18(7-9-19)25-26-12-11-20(28-25)23-4-3-13-33-23/h3-14H,15-16H2,1-2H3,(H,27,29).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetamide has a molecular weight of 461.54 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetamide is sourced from PubChem (CID 1472250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).