4-hydroxy-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide

C20H24N4O5S — CID 122512121

IUPAC4-hydroxy-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide
SMILESCc1nsc(NC(=O)C2(O)CCN(CC(O)c3ccc4c(c3C)COC4=O)CC2)n1
InChIInChI=1S/C20H24N4O5S/c1-11-13(3-4-14-15(11)10-29-17(14)26)16(25)9-24-7-5-20(28,6-8-24)18(27)22-19-21-12(2)23-30-19/h3-4,16,25,28H,5-10H2,1-2H3,(H,21,22,23,27)
InChIKeyKVAJAPITBARIKV-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.32
Rot. Bonds5

About 4-hydroxy-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide

4-hydroxy-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide (PubChem CID 122512121) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-hydroxy-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide
PubChem CID122512121
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name4-hydroxy-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide
SMILESCc1nsc(NC(=O)C2(O)CCN(CC(O)c3ccc4c(c3C)COC4=O)CC2)n1
InChIInChI=1S/C20H24N4O5S/c1-11-13(3-4-14-15(11)10-29-17(14)26)16(25)9-24-7-5-20(28,6-8-24)18(27)22-19-21-12(2)23-30-19/h3-4,16,25,28H,5-10H2,1-2H3,(H,21,22,23,27)
InChIKeyKVAJAPITBARIKV-UHFFFAOYSA-N
XLogP1.32
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide?
The IUPAC name of 4-hydroxy-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide (CID 122512121) is 4-hydroxy-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-hydroxy-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-hydroxy-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide is Cc1nsc(NC(=O)C2(O)CCN(CC(O)c3ccc4c(c3C)COC4=O)CC2)n1.
What is the InChIKey of 4-hydroxy-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide?
The InChIKey is KVAJAPITBARIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-11-13(3-4-14-15(11)10-29-17(14)26)16(25)9-24-7-5-20(28,6-8-24)18(27)22-19-21-12(2)23-30-19/h3-4,16,25,28H,5-10H2,1-2H3,(H,21,22,23,27).
What are the key properties of 4-hydroxy-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide?
4-hydroxy-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 122512121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).