N-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide

C26H28N4O4S — CID 129055227

IUPACN-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide
SMILESCOc1ccc(C(NC(=O)Cn2ccc(=O)cc2)C(=O)Nc2ccc(S(C)(C)C)c(C#N)c2)cc1
InChIInChI=1S/C26H28N4O4S/c1-34-22-8-5-18(6-9-22)25(29-24(32)17-30-13-11-21(31)12-14-30)26(33)28-20-7-10-23(35(2,3)4)19(15-20)16-27/h5-15,25H,17H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyWTEKUPACZKARMA-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.28
Rot. Bonds8

About N-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide

N-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide (PubChem CID 129055227) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide
PubChem CID129055227
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC NameN-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide
SMILESCOc1ccc(C(NC(=O)Cn2ccc(=O)cc2)C(=O)Nc2ccc(S(C)(C)C)c(C#N)c2)cc1
InChIInChI=1S/C26H28N4O4S/c1-34-22-8-5-18(6-9-22)25(29-24(32)17-30-13-11-21(31)12-14-30)26(33)28-20-7-10-23(35(2,3)4)19(15-20)16-27/h5-15,25H,17H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyWTEKUPACZKARMA-UHFFFAOYSA-N
XLogP3.28
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-(4-methoxyphenyl)-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide
CID 129055040
3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide
CID 129055214
2-(4-methoxyphenyl)-2-[[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide
CID 129055039
2-(4-methoxyphenyl)-2-[[2-(tetrazol-1-yl)acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide
CID 129054930
2-[[2-(2-ethylimidazol-1-yl)acetyl]amino]-2-(4-methoxyphenyl)-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide
CID 129055226
2-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-2-(4-methoxyphenyl)-N-(4-trimethylsilylphenyl)acetamide
CID 154406830
(2S)-2-amino-N-(3-cyano-4-trimethylsilylphenyl)-2-(4-methoxyphenyl)acetamide
CID 125465636
2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide
CID 121321347
3-amino-N-[2-(4-dimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-iminopropanamide
CID 174064367
N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 129055060
N-(3-chloro-4-cyanophenyl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]acetamide
CID 60587877
N-[bis(4-methoxyphenyl)methyl]-2-imidazol-1-ylacetamide
CID 17473230

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide?
The IUPAC name of N-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide (CID 129055227) is N-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide.
What is the SMILES notation for N-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide?
The canonical SMILES for N-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide is COc1ccc(C(NC(=O)Cn2ccc(=O)cc2)C(=O)Nc2ccc(S(C)(C)C)c(C#N)c2)cc1.
What is the InChIKey of N-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide?
The InChIKey is WTEKUPACZKARMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-34-22-8-5-18(6-9-22)25(29-24(32)17-30-13-11-21(31)12-14-30)26(33)28-20-7-10-23(35(2,3)4)19(15-20)16-27/h5-15,25H,17H2,1-4H3,(H,28,33)(H,29,32).
What are the key properties of N-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide?
N-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide has a molecular weight of 492.60 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide is sourced from PubChem (CID 129055227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).