N-(3-methoxyphenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide

C18H18N4O5S — CID 16800604

IUPACN-(3-methoxyphenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide
SMILESCOc1cccc(NC(=O)COc2coc(CSc3nncn3C)cc2=O)c1
InChIInChI=1S/C18H18N4O5S/c1-22-11-19-21-18(22)28-10-14-7-15(23)16(8-26-14)27-9-17(24)20-12-4-3-5-13(6-12)25-2/h3-8,11H,9-10H2,1-2H3,(H,20,24)
InChIKeyPQGCNEHESLWBNW-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.09
Rot. Bonds8

About N-(3-methoxyphenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide

N-(3-methoxyphenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide (PubChem CID 16800604) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide
PubChem CID16800604
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC NameN-(3-methoxyphenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide
SMILESCOc1cccc(NC(=O)COc2coc(CSc3nncn3C)cc2=O)c1
InChIInChI=1S/C18H18N4O5S/c1-22-11-19-21-18(22)28-10-14-7-15(23)16(8-26-14)27-9-17(24)20-12-4-3-5-13(6-12)25-2/h3-8,11H,9-10H2,1-2H3,(H,20,24)
InChIKeyPQGCNEHESLWBNW-UHFFFAOYSA-N
XLogP2.09
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide (CID 16800604) is N-(3-methoxyphenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide is COc1cccc(NC(=O)COc2coc(CSc3nncn3C)cc2=O)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide?
The InChIKey is PQGCNEHESLWBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-22-11-19-21-18(22)28-10-14-7-15(23)16(8-26-14)27-9-17(24)20-12-4-3-5-13(6-12)25-2/h3-8,11H,9-10H2,1-2H3,(H,20,24).
What are the key properties of N-(3-methoxyphenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide?
N-(3-methoxyphenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide has a molecular weight of 402.43 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide is sourced from PubChem (CID 16800604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).