N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen

C25H27N3O3S — CID 158898943

IUPACN-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen
SMILESC.COCc1cc(C)nc(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)c1C#N.[H][H]
InChIInChI=1S/C24H21N3O3S.CH4.H2/c1-16-12-18(14-30-2)20(13-25)24(26-16)31-15-22(28)27-21-11-7-6-10-19(21)23(29)17-8-4-3-5-9-17;;/h3-12H,14-15H2,1-2H3,(H,27,28);1H4;1H
InChIKeyJFELBZMYGSVSKR-UHFFFAOYSA-N
MW449.58 g/mol
LogP5.25
Rot. Bonds8

About N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen

N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen (PubChem CID 158898943) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen.

Molecular Properties

Compound NameN-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen
PubChem CID158898943
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC NameN-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen
SMILESC.COCc1cc(C)nc(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)c1C#N.[H][H]
InChIInChI=1S/C24H21N3O3S.CH4.H2/c1-16-12-18(14-30-2)20(13-25)24(26-16)31-15-22(28)27-21-11-7-6-10-19(21)23(29)17-8-4-3-5-9-17;;/h3-12H,14-15H2,1-2H3,(H,27,28);1H4;1H
InChIKeyJFELBZMYGSVSKR-UHFFFAOYSA-N
XLogP5.25
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen with MolForge

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Related Compounds

2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1210911
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 126185717
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 5302651
2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 4106841
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide
CID 1288114
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 6459560
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2229878
N-[(2S)-butan-2-yl]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide
CID 40501036
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2959185
4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid
CID 958108
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 2234099
2-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-phenylbenzamide
CID 24597687

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen?
The IUPAC name of N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen (CID 158898943) is N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen.
What is the SMILES notation for N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen?
The canonical SMILES for N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen is C.COCc1cc(C)nc(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)c1C#N.[H][H].
What is the InChIKey of N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen?
The InChIKey is JFELBZMYGSVSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S.CH4.H2/c1-16-12-18(14-30-2)20(13-25)24(26-16)31-15-22(28)27-21-11-7-6-10-19(21)23(29)17-8-4-3-5-9-17;;/h3-12H,14-15H2,1-2H3,(H,27,28);1H4;1H.
What are the key properties of N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen?
N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen has a molecular weight of 449.58 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen is sourced from PubChem (CID 158898943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).