2-[2-[1-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]propyl]phenoxy]-N,N-dimethylacetamide

C23H27N3O3S — CID 55900922

IUPAC2-[2-[1-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]propyl]phenoxy]-N,N-dimethylacetamide
SMILESCCC(NC(=O)CSCc1ccc(C#N)cc1)c1ccccc1OCC(=O)N(C)C
InChIInChI=1S/C23H27N3O3S/c1-4-20(19-7-5-6-8-21(19)29-14-23(28)26(2)3)25-22(27)16-30-15-18-11-9-17(13-24)10-12-18/h5-12,20H,4,14-16H2,1-3H3,(H,25,27)
InChIKeyJAMUSUNMKKSCJT-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.53
Rot. Bonds10

About 2-[2-[1-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]propyl]phenoxy]-N,N-dimethylacetamide

2-[2-[1-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]propyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 55900922) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[2-[1-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]propyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-[1-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]propyl]phenoxy]-N,N-dimethylacetamide
PubChem CID55900922
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-[2-[1-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]propyl]phenoxy]-N,N-dimethylacetamide
SMILESCCC(NC(=O)CSCc1ccc(C#N)cc1)c1ccccc1OCC(=O)N(C)C
InChIInChI=1S/C23H27N3O3S/c1-4-20(19-7-5-6-8-21(19)29-14-23(28)26(2)3)25-22(27)16-30-15-18-11-9-17(13-24)10-12-18/h5-12,20H,4,14-16H2,1-3H3,(H,25,27)
InChIKeyJAMUSUNMKKSCJT-UHFFFAOYSA-N
XLogP3.53
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[1-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]propyl]phenoxy]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[(4-cyanophenyl)methyl-methylamino]-N-[1-(2-ethoxyphenyl)propyl]acetamide
CID 87016444
N,N-dimethyl-2-[2-[1-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]propyl]phenoxy]acetamide
CID 55902568
N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55902697
N-[(1R)-1-(2-methoxyphenyl)propyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 94180156
N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-2-(2-nitrophenyl)acetamide
CID 60534764
2-(2,4-dimethoxyphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]acetamide
CID 55901043
N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-2-(4-methoxyphenoxy)propanamide
CID 55902579
6-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propylcarbamoyl]pyridine-2-carboxylic acid
CID 119180806
N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-3-[(4-fluorophenyl)methoxy]benzamide
CID 55901297
N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-3-ethoxy-4-methoxybenzamide
CID 55901936
N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 55901941
2-benzylsulfanyl-N-[(1S)-1-phenylpropyl]acetamide
CID 30381565

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]propyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-[1-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]propyl]phenoxy]-N,N-dimethylacetamide (CID 55900922) is 2-[2-[1-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]propyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-[1-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]propyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-[1-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]propyl]phenoxy]-N,N-dimethylacetamide is CCC(NC(=O)CSCc1ccc(C#N)cc1)c1ccccc1OCC(=O)N(C)C.
What is the InChIKey of 2-[2-[1-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]propyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is JAMUSUNMKKSCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-4-20(19-7-5-6-8-21(19)29-14-23(28)26(2)3)25-22(27)16-30-15-18-11-9-17(13-24)10-12-18/h5-12,20H,4,14-16H2,1-3H3,(H,25,27).
What are the key properties of 2-[2-[1-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]propyl]phenoxy]-N,N-dimethylacetamide?
2-[2-[1-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]propyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 425.55 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]propyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 55900922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).