N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide

C28H28N6O5S — CID 23970396

IUPACN-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide
SMILESCCC(Sc1nc(N)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)c1C#N)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C28H28N6O5S/c1-6-23(27(36)33-18-9-7-17(8-10-18)32-15(2)35)40-28-20(14-30)24(19(13-29)26(31)34-28)16-11-21(37-3)25(39-5)22(12-16)38-4/h7-12,23H,6H2,1-5H3,(H2,31,34)(H,32,35)(H,33,36)
InChIKeyXEGAWYYZMNPJBW-UHFFFAOYSA-N
MW560.64 g/mol
LogP4.57
Rot. Bonds10

About N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide

N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide (PubChem CID 23970396) has the molecular formula C28H28N6O5S and a molecular weight of 560.64 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide
PubChem CID23970396
Molecular FormulaC28H28N6O5S
Molecular Weight560.64 g/mol
Exact Mass560.18
IUPAC NameN-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide
SMILESCCC(Sc1nc(N)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)c1C#N)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C28H28N6O5S/c1-6-23(27(36)33-18-9-7-17(8-10-18)32-15(2)35)40-28-20(14-30)24(19(13-29)26(31)34-28)16-11-21(37-3)25(39-5)22(12-16)38-4/h7-12,23H,6H2,1-5H3,(H2,31,34)(H,32,35)(H,33,36)
InChIKeyXEGAWYYZMNPJBW-UHFFFAOYSA-N
XLogP4.57
TPSA172.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.64
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide with MolForge

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Related Compounds

N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide
CID 25039775
2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 25045820
2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21173159
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)butanamide
CID 23942432
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide
CID 23886461
2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 4693909
2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 23998359
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23998161
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 25045421
2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 23942481
3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid
CID 23830312
2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)butanamide
CID 23743163

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide (CID 23970396) is N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide is CCC(Sc1nc(N)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)c1C#N)C(=O)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide?
The InChIKey is XEGAWYYZMNPJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O5S/c1-6-23(27(36)33-18-9-7-17(8-10-18)32-15(2)35)40-28-20(14-30)24(19(13-29)26(31)34-28)16-11-21(37-3)25(39-5)22(12-16)38-4/h7-12,23H,6H2,1-5H3,(H2,31,34)(H,32,35)(H,33,36).
What are the key properties of N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide?
N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide has a molecular weight of 560.64 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide is sourced from PubChem (CID 23970396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).