4,5-dihydroxy-3-(3-methyl-4-methylsulfanylphenoxy)-N-(2-oxopiperidin-3-yl)cyclohexene-1-carboxamide

C20H26N2O5S — CID 3863558

IUPAC4,5-dihydroxy-3-(3-methyl-4-methylsulfanylphenoxy)-N-(2-oxopiperidin-3-yl)cyclohexene-1-carboxamide
SMILESCSc1ccc(OC2C=C(C(=O)NC3CCCNC3=O)CC(O)C2O)cc1C
InChIInChI=1S/C20H26N2O5S/c1-11-8-13(5-6-17(11)28-2)27-16-10-12(9-15(23)18(16)24)19(25)22-14-4-3-7-21-20(14)26/h5-6,8,10,14-16,18,23-24H,3-4,7,9H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyRZUXIPXHYWQXTF-UHFFFAOYSA-N
MW406.50 g/mol
LogP0.91
Rot. Bonds5

About 4,5-dihydroxy-3-(3-methyl-4-methylsulfanylphenoxy)-N-(2-oxopiperidin-3-yl)cyclohexene-1-carboxamide

4,5-dihydroxy-3-(3-methyl-4-methylsulfanylphenoxy)-N-(2-oxopiperidin-3-yl)cyclohexene-1-carboxamide (PubChem CID 3863558) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 4,5-dihydroxy-3-(3-methyl-4-methylsulfanylphenoxy)-N-(2-oxopiperidin-3-yl)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name4,5-dihydroxy-3-(3-methyl-4-methylsulfanylphenoxy)-N-(2-oxopiperidin-3-yl)cyclohexene-1-carboxamide
PubChem CID3863558
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name4,5-dihydroxy-3-(3-methyl-4-methylsulfanylphenoxy)-N-(2-oxopiperidin-3-yl)cyclohexene-1-carboxamide
SMILESCSc1ccc(OC2C=C(C(=O)NC3CCCNC3=O)CC(O)C2O)cc1C
InChIInChI=1S/C20H26N2O5S/c1-11-8-13(5-6-17(11)28-2)27-16-10-12(9-15(23)18(16)24)19(25)22-14-4-3-7-21-20(14)26/h5-6,8,10,14-16,18,23-24H,3-4,7,9H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyRZUXIPXHYWQXTF-UHFFFAOYSA-N
XLogP0.91
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-(3-methyl-4-methylsulfanylphenoxy)-N-(2-oxopiperidin-3-yl)cyclohexene-1-carboxamide?
The IUPAC name of 4,5-dihydroxy-3-(3-methyl-4-methylsulfanylphenoxy)-N-(2-oxopiperidin-3-yl)cyclohexene-1-carboxamide (CID 3863558) is 4,5-dihydroxy-3-(3-methyl-4-methylsulfanylphenoxy)-N-(2-oxopiperidin-3-yl)cyclohexene-1-carboxamide.
What is the SMILES notation for 4,5-dihydroxy-3-(3-methyl-4-methylsulfanylphenoxy)-N-(2-oxopiperidin-3-yl)cyclohexene-1-carboxamide?
The canonical SMILES for 4,5-dihydroxy-3-(3-methyl-4-methylsulfanylphenoxy)-N-(2-oxopiperidin-3-yl)cyclohexene-1-carboxamide is CSc1ccc(OC2C=C(C(=O)NC3CCCNC3=O)CC(O)C2O)cc1C.
What is the InChIKey of 4,5-dihydroxy-3-(3-methyl-4-methylsulfanylphenoxy)-N-(2-oxopiperidin-3-yl)cyclohexene-1-carboxamide?
The InChIKey is RZUXIPXHYWQXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-11-8-13(5-6-17(11)28-2)27-16-10-12(9-15(23)18(16)24)19(25)22-14-4-3-7-21-20(14)26/h5-6,8,10,14-16,18,23-24H,3-4,7,9H2,1-2H3,(H,21,26)(H,22,25).
What are the key properties of 4,5-dihydroxy-3-(3-methyl-4-methylsulfanylphenoxy)-N-(2-oxopiperidin-3-yl)cyclohexene-1-carboxamide?
4,5-dihydroxy-3-(3-methyl-4-methylsulfanylphenoxy)-N-(2-oxopiperidin-3-yl)cyclohexene-1-carboxamide has a molecular weight of 406.50 g/mol, XLogP of 0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-(3-methyl-4-methylsulfanylphenoxy)-N-(2-oxopiperidin-3-yl)cyclohexene-1-carboxamide is sourced from PubChem (CID 3863558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).