1-[(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

C19H21N3O3S — CID 6532845

IUPAC1-[(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESCC1Cc2cc(/C=C3/SC(N4CCC(C(N)=O)CC4)=NC3=O)ccc2O1
InChIInChI=1S/C19H21N3O3S/c1-11-8-14-9-12(2-3-15(14)25-11)10-16-18(24)21-19(26-16)22-6-4-13(5-7-22)17(20)23/h2-3,9-11,13H,4-8H2,1H3,(H2,20,23)/b16-10+
InChIKeyNOKPLNUWQYKIPV-MHWRWJLKSA-N
MW371.46 g/mol
LogP2.18
Rot. Bonds2

About 1-[(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

1-[(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 6532845) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
PubChem CID6532845
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name1-[(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESCC1Cc2cc(/C=C3/SC(N4CCC(C(N)=O)CC4)=NC3=O)ccc2O1
InChIInChI=1S/C19H21N3O3S/c1-11-8-14-9-12(2-3-15(14)25-11)10-16-18(24)21-19(26-16)22-6-4-13(5-7-22)17(20)23/h2-3,9-11,13H,4-8H2,1H3,(H2,20,23)/b16-10+
InChIKeyNOKPLNUWQYKIPV-MHWRWJLKSA-N
XLogP2.18
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 6532845) is 1-[(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is CC1Cc2cc(/C=C3/SC(N4CCC(C(N)=O)CC4)=NC3=O)ccc2O1.
What is the InChIKey of 1-[(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is NOKPLNUWQYKIPV-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-11-8-14-9-12(2-3-15(14)25-11)10-16-18(24)21-19(26-16)22-6-4-13(5-7-22)17(20)23/h2-3,9-11,13H,4-8H2,1H3,(H2,20,23)/b16-10+.
What are the key properties of 1-[(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
1-[(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 371.46 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 6532845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).