2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide

C22H22N4O4S — CID 11235977

IUPAC2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
SMILESCc1cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)CO)c2)cc(C)c1O
InChIInChI=1S/C22H22N4O4S/c1-13-8-16(9-14(2)20(13)29)25-21(30)17-4-3-6-24-22(17)31-12-15-5-7-23-18(10-15)26-19(28)11-27/h3-10,27,29H,11-12H2,1-2H3,(H,25,30)(H,23,26,28)
InChIKeyJWIMMPLRKXKXTG-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.27
Rot. Bonds7

About 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide

2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide (PubChem CID 11235977) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
PubChem CID11235977
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
SMILESCc1cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)CO)c2)cc(C)c1O
InChIInChI=1S/C22H22N4O4S/c1-13-8-16(9-14(2)20(13)29)25-21(30)17-4-3-6-24-22(17)31-12-15-5-7-23-18(10-15)26-19(28)11-27/h3-10,27,29H,11-12H2,1-2H3,(H,25,30)(H,23,26,28)
InChIKeyJWIMMPLRKXKXTG-UHFFFAOYSA-N
XLogP3.27
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11166118
2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11775583
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;hydrochloride
CID 68842926
N-(3,5-dimethylphenyl)-2-[[2-(propylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 11305473
N-(4-hydroxy-3,5-dimethylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 11846726
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide
CID 23151116
N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 23150982
4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]pyridine-2-carboxylic acid
CID 23093762
N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide
CID 59152531
N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
CID 23093889
N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 11315303
2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11466748

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide (CID 11235977) is 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide is Cc1cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)CO)c2)cc(C)c1O.
What is the InChIKey of 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide?
The InChIKey is JWIMMPLRKXKXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-13-8-16(9-14(2)20(13)29)25-21(30)17-4-3-6-24-22(17)31-12-15-5-7-23-18(10-15)26-19(28)11-27/h3-10,27,29H,11-12H2,1-2H3,(H,25,30)(H,23,26,28).
What are the key properties of 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide?
2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 11235977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).