2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide

C22H18ClN5O2S — CID 55369002

IUPAC2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
SMILESCC(Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H18ClN5O2S/c1-13(20(29)27-17-9-5-6-15(23)11-17)31-22-14(12-24)10-18(19(25)28-22)21(30)26-16-7-3-2-4-8-16/h2-11,13H,1H3,(H2,25,28)(H,26,30)(H,27,29)
InChIKeyGWPNQEBEGBLDMP-UHFFFAOYSA-N
MW451.94 g/mol
LogP4.56
Rot. Bonds6

About 2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide

2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide (PubChem CID 55369002) has the molecular formula C22H18ClN5O2S and a molecular weight of 451.94 g/mol. Its IUPAC name is 2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
PubChem CID55369002
Molecular FormulaC22H18ClN5O2S
Molecular Weight451.94 g/mol
Exact Mass451.09
IUPAC Name2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
SMILESCC(Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H18ClN5O2S/c1-13(20(29)27-17-9-5-6-15(23)11-17)31-22-14(12-24)10-18(19(25)28-22)21(30)26-16-7-3-2-4-8-16/h2-11,13H,1H3,(H2,25,28)(H,26,30)(H,27,29)
InChIKeyGWPNQEBEGBLDMP-UHFFFAOYSA-N
XLogP4.56
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide with MolForge

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Related Compounds

2-amino-5-cyano-6-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 55423113
2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
CID 25499084
2-amino-5-cyano-6-[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 55369093
(2R)-2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8940726
2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 55392955
2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 23970568
(2S)-2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(2-chlorophenyl)propanamide
CID 8940644
2-amino-5-cyano-6-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 25474181
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23970565
2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23743351
(2R)-N-(3-chlorophenyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7133868
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23772486

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide?
The IUPAC name of 2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide (CID 55369002) is 2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide.
What is the SMILES notation for 2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide?
The canonical SMILES for 2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide is CC(Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide?
The InChIKey is GWPNQEBEGBLDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S/c1-13(20(29)27-17-9-5-6-15(23)11-17)31-22-14(12-24)10-18(19(25)28-22)21(30)26-16-7-3-2-4-8-16/h2-11,13H,1H3,(H2,25,28)(H,26,30)(H,27,29).
What are the key properties of 2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide?
2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide has a molecular weight of 451.94 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide is sourced from PubChem (CID 55369002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).