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

C20H23N5O2S — CID 25474181

IUPAC2-amino-5-cyano-6-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
SMILESCC(C)CCNC(=O)CSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N
InChIInChI=1S/C20H23N5O2S/c1-13(2)8-9-23-17(26)12-28-20-14(11-21)10-16(18(22)25-20)19(27)24-15-6-4-3-5-7-15/h3-7,10,13H,8-9,12H2,1-2H3,(H2,22,25)(H,23,26)(H,24,27)
InChIKeyXELBCFJZOSPQMW-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.04
Rot. Bonds8

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

2-amino-5-cyano-6-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide (PubChem CID 25474181) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-amino-5-cyano-6-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-cyano-6-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
PubChem CID25474181
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-amino-5-cyano-6-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
SMILESCC(C)CCNC(=O)CSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N
InChIInChI=1S/C20H23N5O2S/c1-13(2)8-9-23-17(26)12-28-20-14(11-21)10-16(18(22)25-20)19(27)24-15-6-4-3-5-7-15/h3-7,10,13H,8-9,12H2,1-2H3,(H2,22,25)(H,23,26)(H,24,27)
InChIKeyXELBCFJZOSPQMW-UHFFFAOYSA-N
XLogP3.04
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 31753049
2-amino-5-cyano-6-[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 36624834
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-[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-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-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
CID 55369002
2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 911685
5-cyano-2-methyl-N-phenyl-6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxamide
CID 24675134

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-cyano-6-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
The IUPAC name of 2-amino-5-cyano-6-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide (CID 25474181) is 2-amino-5-cyano-6-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-cyano-6-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-cyano-6-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide is CC(C)CCNC(=O)CSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N.
What is the InChIKey of 2-amino-5-cyano-6-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
The InChIKey is XELBCFJZOSPQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-13(2)8-9-23-17(26)12-28-20-14(11-21)10-16(18(22)25-20)19(27)24-15-6-4-3-5-7-15/h3-7,10,13H,8-9,12H2,1-2H3,(H2,22,25)(H,23,26)(H,24,27).
What are the key properties of 2-amino-5-cyano-6-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
2-amino-5-cyano-6-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.04, 8 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-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide is sourced from PubChem (CID 25474181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).