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

C22H22N4O3S — CID 11166118

IUPAC2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
SMILESCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2cc(C)c(O)c(C)c2)ccn1
InChIInChI=1S/C22H22N4O3S/c1-13-9-17(10-14(2)20(13)28)26-21(29)18-5-4-7-24-22(18)30-12-16-6-8-23-19(11-16)25-15(3)27/h4-11,28H,12H2,1-3H3,(H,26,29)(H,23,25,27)
InChIKeyFZKVZDULNBDKNB-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.30
Rot. Bonds6

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

2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide (PubChem CID 11166118) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
PubChem CID11166118
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
SMILESCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2cc(C)c(O)c(C)c2)ccn1
InChIInChI=1S/C22H22N4O3S/c1-13-9-17(10-14(2)20(13)28)26-21(29)18-5-4-7-24-22(18)30-12-16-6-8-23-19(11-16)25-15(3)27/h4-11,28H,12H2,1-3H3,(H,26,29)(H,23,25,27)
InChIKeyFZKVZDULNBDKNB-UHFFFAOYSA-N
XLogP4.30
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11235977
N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide
CID 59152531
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
4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]pyridine-2-carboxylic acid
CID 23093762
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
N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
CID 23093889
2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11775583
N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 11315303
N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 75468300

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide (CID 11166118) is 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide is CC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2cc(C)c(O)c(C)c2)ccn1.
What is the InChIKey of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide?
The InChIKey is FZKVZDULNBDKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13-9-17(10-14(2)20(13)28)26-21(29)18-5-4-7-24-22(18)30-12-16-6-8-23-19(11-16)25-15(3)27/h4-11,28H,12H2,1-3H3,(H,26,29)(H,23,25,27).
What are the key properties of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide?
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 11166118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).