2-(5-methyl-1-benzofuran-3-yl)-N-[(2S,3S)-6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]acetamide

C22H26N4O3 — CID 164635464

IUPAC2-(5-methyl-1-benzofuran-3-yl)-N-[(2S,3S)-6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]acetamide
SMILESCc1ccc2occ(CC(=O)N[C@H]3CCC(=O)N[C@@H]3c3ccnn3C(C)C)c2c1
InChIInChI=1S/C22H26N4O3/c1-13(2)26-18(8-9-23-26)22-17(5-7-20(27)25-22)24-21(28)11-15-12-29-19-6-4-14(3)10-16(15)19/h4,6,8-10,12-13,17,22H,5,7,11H2,1-3H3,(H,24,28)(H,25,27)/t17-,22-/m0/s1
InChIKeyFRNHGIQVLRJQGB-JTSKRJEESA-N
MW394.48 g/mol
LogP3.20
Rot. Bonds5

About 2-(5-methyl-1-benzofuran-3-yl)-N-[(2S,3S)-6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]acetamide

2-(5-methyl-1-benzofuran-3-yl)-N-[(2S,3S)-6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]acetamide (PubChem CID 164635464) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(5-methyl-1-benzofuran-3-yl)-N-[(2S,3S)-6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(5-methyl-1-benzofuran-3-yl)-N-[(2S,3S)-6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]acetamide
PubChem CID164635464
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-(5-methyl-1-benzofuran-3-yl)-N-[(2S,3S)-6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]acetamide
SMILESCc1ccc2occ(CC(=O)N[C@H]3CCC(=O)N[C@@H]3c3ccnn3C(C)C)c2c1
InChIInChI=1S/C22H26N4O3/c1-13(2)26-18(8-9-23-26)22-17(5-7-20(27)25-22)24-21(28)11-15-12-29-19-6-4-14(3)10-16(15)19/h4,6,8-10,12-13,17,22H,5,7,11H2,1-3H3,(H,24,28)(H,25,27)/t17-,22-/m0/s1
InChIKeyFRNHGIQVLRJQGB-JTSKRJEESA-N
XLogP3.20
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1-benzofuran-3-yl)-N-[(2S,3S)-6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]acetamide?
The IUPAC name of 2-(5-methyl-1-benzofuran-3-yl)-N-[(2S,3S)-6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]acetamide (CID 164635464) is 2-(5-methyl-1-benzofuran-3-yl)-N-[(2S,3S)-6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(5-methyl-1-benzofuran-3-yl)-N-[(2S,3S)-6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-(5-methyl-1-benzofuran-3-yl)-N-[(2S,3S)-6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]acetamide is Cc1ccc2occ(CC(=O)N[C@H]3CCC(=O)N[C@@H]3c3ccnn3C(C)C)c2c1.
What is the InChIKey of 2-(5-methyl-1-benzofuran-3-yl)-N-[(2S,3S)-6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]acetamide?
The InChIKey is FRNHGIQVLRJQGB-JTSKRJEESA-N. The full InChI is InChI=1S/C22H26N4O3/c1-13(2)26-18(8-9-23-26)22-17(5-7-20(27)25-22)24-21(28)11-15-12-29-19-6-4-14(3)10-16(15)19/h4,6,8-10,12-13,17,22H,5,7,11H2,1-3H3,(H,24,28)(H,25,27)/t17-,22-/m0/s1.
What are the key properties of 2-(5-methyl-1-benzofuran-3-yl)-N-[(2S,3S)-6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]acetamide?
2-(5-methyl-1-benzofuran-3-yl)-N-[(2S,3S)-6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]acetamide has a molecular weight of 394.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1-benzofuran-3-yl)-N-[(2S,3S)-6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 164635464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).