N-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide

C22H22N4O3S — CID 67219233

IUPACN-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SC(NC(=O)CO)c2ccncc2)c1
InChIInChI=1S/C22H22N4O3S/c1-14-10-15(2)12-17(11-14)25-20(29)18-4-3-7-24-22(18)30-21(26-19(28)13-27)16-5-8-23-9-6-16/h3-12,21,27H,13H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyABEMAKMBVQFVKP-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.25
Rot. Bonds7

About N-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide

N-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide (PubChem CID 67219233) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
PubChem CID67219233
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SC(NC(=O)CO)c2ccncc2)c1
InChIInChI=1S/C22H22N4O3S/c1-14-10-15(2)12-17(11-14)25-20(29)18-4-3-7-24-22(18)30-21(26-19(28)13-27)16-5-8-23-9-6-16/h3-12,21,27H,13H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyABEMAKMBVQFVKP-UHFFFAOYSA-N
XLogP3.25
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
CID 11235461
2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 67219820
N-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
CID 67219049
2-[(3-amino-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 23150953
N-(3-chlorophenyl)-2-(1-pyridin-4-ylethylsulfanyl)pyridine-3-carboxamide
CID 23093892
N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
CID 23093889
4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]pyridine-2-carboxylic acid
CID 23093762
N-(3,5-dimethylphenyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 11964936
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;hydrochloride
CID 68842926
2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11235977
N-(3-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093989
N-(3,5-dimethylphenyl)-2-[[2-(propylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 11305473

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide (CID 67219233) is N-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide is Cc1cc(C)cc(NC(=O)c2cccnc2SC(NC(=O)CO)c2ccncc2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide?
The InChIKey is ABEMAKMBVQFVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14-10-15(2)12-17(11-14)25-20(29)18-4-3-7-24-22(18)30-21(26-19(28)13-27)16-5-8-23-9-6-16/h3-12,21,27H,13H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide?
N-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 67219233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).