2-amino-5-cyano-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide

C23H21N5O2S — CID 31753049

IUPAC2-amino-5-cyano-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)CSc2nc(N)c(C(=O)Nc3ccccc3)cc2C#N)cc1
InChIInChI=1S/C23H21N5O2S/c1-15-7-9-16(10-8-15)13-26-20(29)14-31-23-17(12-24)11-19(21(25)28-23)22(30)27-18-5-3-2-4-6-18/h2-11H,13-14H2,1H3,(H2,25,28)(H,26,29)(H,27,30)
InChIKeyFGOGOSRNVQPWBV-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.50
Rot. Bonds7

About 2-amino-5-cyano-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide

2-amino-5-cyano-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide (PubChem CID 31753049) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-amino-5-cyano-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-cyano-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
PubChem CID31753049
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name2-amino-5-cyano-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)CSc2nc(N)c(C(=O)Nc3ccccc3)cc2C#N)cc1
InChIInChI=1S/C23H21N5O2S/c1-15-7-9-16(10-8-15)13-26-20(29)14-31-23-17(12-24)11-19(21(25)28-23)22(30)27-18-5-3-2-4-6-18/h2-11H,13-14H2,1H3,(H2,25,28)(H,26,29)(H,27,30)
InChIKeyFGOGOSRNVQPWBV-UHFFFAOYSA-N
XLogP3.50
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-5-cyano-6-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 25474181
2-amino-5-cyano-6-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 31752648
2-amino-5-cyano-6-[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 36624834
2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 911685
2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
CID 42918572
2-amino-5-cyano-6-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 55368988
2-amino-5-cyano-6-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide
CID 155968405
ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 24597686
2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 55392955
2-amino-5-cyano-6-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 55423113
2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21169240
2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 689229

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-cyano-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
The IUPAC name of 2-amino-5-cyano-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide (CID 31753049) is 2-amino-5-cyano-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-cyano-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-cyano-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide is Cc1ccc(CNC(=O)CSc2nc(N)c(C(=O)Nc3ccccc3)cc2C#N)cc1.
What is the InChIKey of 2-amino-5-cyano-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
The InChIKey is FGOGOSRNVQPWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-15-7-9-16(10-8-15)13-26-20(29)14-31-23-17(12-24)11-19(21(25)28-23)22(30)27-18-5-3-2-4-6-18/h2-11H,13-14H2,1H3,(H2,25,28)(H,26,29)(H,27,30).
What are the key properties of 2-amino-5-cyano-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
2-amino-5-cyano-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-cyano-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide is sourced from PubChem (CID 31753049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).