2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(pyridin-2-ylmethyl)acetamide

C19H22N2O4S — CID 139029805

IUPAC2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1cc(=O)c(O)c(C2(CC(=O)NCc3ccccn3)CCSCC2)o1
InChIInChI=1S/C19H22N2O4S/c1-13-10-15(22)17(24)18(25-13)19(5-8-26-9-6-19)11-16(23)21-12-14-4-2-3-7-20-14/h2-4,7,10,24H,5-6,8-9,11-12H2,1H3,(H,21,23)
InChIKeyXWJJQINYAJARES-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.52
Rot. Bonds5

About 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 139029805) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID139029805
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1cc(=O)c(O)c(C2(CC(=O)NCc3ccccn3)CCSCC2)o1
InChIInChI=1S/C19H22N2O4S/c1-13-10-15(22)17(24)18(25-13)19(5-8-26-9-6-19)11-16(23)21-12-14-4-2-3-7-20-14/h2-4,7,10,24H,5-6,8-9,11-12H2,1H3,(H,21,23)
InChIKeyXWJJQINYAJARES-UHFFFAOYSA-N
XLogP2.52
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 125429006
3-bromo-5-methyl-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 58458867
2-[1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]cyclohexyl]acetic acid
CID 2738302
1-amino-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
CID 24708548
2-(4-chloro-2-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 67968189
2-methyl-5-[(pyridin-2-ylmethylcarbamoylamino)methyl]furan-3-carboxylic acid
CID 61189375
N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
CID 110767858
5-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 2971561
1-N'-(5-methyl-1,2-oxazol-3-yl)-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976771
2-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-N-(pyridin-2-ylmethyl)acetamide
CID 75489429
1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea
CID 108865913
2-(5-methylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 35762711

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 139029805) is 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(pyridin-2-ylmethyl)acetamide is Cc1cc(=O)c(O)c(C2(CC(=O)NCc3ccccn3)CCSCC2)o1.
What is the InChIKey of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is XWJJQINYAJARES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-13-10-15(22)17(24)18(25-13)19(5-8-26-9-6-19)11-16(23)21-12-14-4-2-3-7-20-14/h2-4,7,10,24H,5-6,8-9,11-12H2,1H3,(H,21,23).
What are the key properties of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 374.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 139029805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).