2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

C23H26N4O4S — CID 139029860

IUPAC2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
SMILESCc1cc(=O)c(O)c(C2(CC(=O)NC(Cc3ccccc3)c3ncn[nH]3)CCSCC2)o1
InChIInChI=1S/C23H26N4O4S/c1-15-11-18(28)20(30)21(31-15)23(7-9-32-10-8-23)13-19(29)26-17(22-24-14-25-27-22)12-16-5-3-2-4-6-16/h2-6,11,14,17,30H,7-10,12-13H2,1H3,(H,26,29)(H,24,25,27)
InChIKeyJAOGGSCUAMREKM-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.03
Rot. Bonds7

About 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide (PubChem CID 139029860) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
PubChem CID139029860
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
SMILESCc1cc(=O)c(O)c(C2(CC(=O)NC(Cc3ccccc3)c3ncn[nH]3)CCSCC2)o1
InChIInChI=1S/C23H26N4O4S/c1-15-11-18(28)20(30)21(31-15)23(7-9-32-10-8-23)13-19(29)26-17(22-24-14-25-27-22)12-16-5-3-2-4-6-16/h2-6,11,14,17,30H,7-10,12-13H2,1H3,(H,26,29)(H,24,25,27)
InChIKeyJAOGGSCUAMREKM-UHFFFAOYSA-N
XLogP3.03
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 146048986
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
CID 139029775
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
CID 139029956
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide
CID 139029853
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 139029932
2,2,3,3-tetrafluoro-N-[(1R)-2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 154870694
3-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 113246893
2-(2-methylphenyl)-N-[(1R)-2-phenyl-1-(5-thiomorpholin-4-yl-1,3,4-oxadiazol-2-yl)ethyl]acetamide
CID 95099718
2-methoxy-N-[2-phenyl-1-(5-thiomorpholin-4-yl-1,3,4-oxadiazol-2-yl)ethyl]acetamide
CID 53159565
1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid
CID 106283288
2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide
CID 103773704
1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103886618

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The IUPAC name of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide (CID 139029860) is 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide is Cc1cc(=O)c(O)c(C2(CC(=O)NC(Cc3ccccc3)c3ncn[nH]3)CCSCC2)o1.
What is the InChIKey of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The InChIKey is JAOGGSCUAMREKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-15-11-18(28)20(30)21(31-15)23(7-9-32-10-8-23)13-19(29)26-17(22-24-14-25-27-22)12-16-5-3-2-4-6-16/h2-6,11,14,17,30H,7-10,12-13H2,1H3,(H,26,29)(H,24,25,27).
What are the key properties of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide has a molecular weight of 454.55 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 139029860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).