4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide

C21H15N5OS — CID 68614454

IUPAC4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2ncc(C#N)c(-c3ccccc3)c2C#N)ccn1
InChIInChI=1S/C21H15N5OS/c1-24-20(27)18-9-14(7-8-25-18)13-28-21-17(11-23)19(16(10-22)12-26-21)15-5-3-2-4-6-15/h2-9,12H,13H2,1H3,(H,24,27)
InChIKeyOEBWKIWBLVALPQ-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.54
Rot. Bonds5

About 4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide

4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 68614454) has the molecular formula C21H15N5OS and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide
PubChem CID68614454
Molecular FormulaC21H15N5OS
Molecular Weight385.45 g/mol
Exact Mass385.10
IUPAC Name4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2ncc(C#N)c(-c3ccccc3)c2C#N)ccn1
InChIInChI=1S/C21H15N5OS/c1-24-20(27)18-9-14(7-8-25-18)13-28-21-17(11-23)19(16(10-22)12-26-21)15-5-3-2-4-6-15/h2-9,12H,13H2,1H3,(H,24,27)
InChIKeyOEBWKIWBLVALPQ-UHFFFAOYSA-N
XLogP3.54
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Atabecestat
CID 68254185
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 25115954
N-[3-[(4S)-2-amino-4-(fluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 164624547
2-[(2-cyano-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 10362058
N-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoyl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 23093837
N-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 44547856
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyridine-2-carboxamide
CID 84462506
2-Phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile
CID 682310
2-{[3-Cyano-4-(pyridin-4-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetamide
CID 767653
4-({[6-amino-3,5-dicyano-4-(3,4-difluorophenyl)pyridin-2-yl]sulfanyl}methyl)-N-methylpyridine-2-carboxamide
CID 56592011
4-[[6-amino-3,5-dicyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]pyridin-2-yl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 56592177
4-({[3,5-Dicyano-6-(3-hydroxyazetidin-1-yl)-4-phenylpyridin-2-yl]sulfanyl}methyl)-N-methylpyridine-2-carboxamide
CID 56592181

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 68614454) is 4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CSc2ncc(C#N)c(-c3ccccc3)c2C#N)ccn1.
What is the InChIKey of 4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is OEBWKIWBLVALPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS/c1-24-20(27)18-9-14(7-8-25-18)13-28-21-17(11-23)19(16(10-22)12-26-21)15-5-3-2-4-6-15/h2-9,12H,13H2,1H3,(H,24,27).
What are the key properties of 4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide?
4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 68614454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).