N-[5-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide

C22H21N3O3 — CID 118710289

IUPACN-[5-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N2CC(c3oc4ccccc4c3C)C2)cn1
InChIInChI=1S/C22H21N3O3/c1-14-18-5-3-4-6-19(18)28-22(14)17-12-25(13-17)21(27)10-8-16-7-9-20(23-11-16)24-15(2)26/h3-11,17H,12-13H2,1-2H3,(H,23,24,26)/b10-8+
InChIKeyGZCVUWFPWZQCHS-CSKARUKUSA-N
MW375.43 g/mol
LogP3.73
Rot. Bonds4

About N-[5-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide

N-[5-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide (PubChem CID 118710289) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[5-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide
PubChem CID118710289
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-[5-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N2CC(c3oc4ccccc4c3C)C2)cn1
InChIInChI=1S/C22H21N3O3/c1-14-18-5-3-4-6-19(18)28-22(14)17-12-25(13-17)21(27)10-8-16-7-9-20(23-11-16)24-15(2)26/h3-11,17H,12-13H2,1-2H3,(H,23,24,26)/b10-8+
InChIKeyGZCVUWFPWZQCHS-CSKARUKUSA-N
XLogP3.73
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide (CID 118710289) is N-[5-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(/C=C/C(=O)N2CC(c3oc4ccccc4c3C)C2)cn1.
What is the InChIKey of N-[5-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide?
The InChIKey is GZCVUWFPWZQCHS-CSKARUKUSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14-18-5-3-4-6-19(18)28-22(14)17-12-25(13-17)21(27)10-8-16-7-9-20(23-11-16)24-15(2)26/h3-11,17H,12-13H2,1-2H3,(H,23,24,26)/b10-8+.
What are the key properties of N-[5-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide?
N-[5-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide has a molecular weight of 375.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118710289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).