3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

C20H17N3O2S — CID 74501481

IUPAC3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESO=C(C=Cc1ccncc1)NCC1Cc2cccc(-c3nccs3)c2O1
InChIInChI=1S/C20H17N3O2S/c24-18(5-4-14-6-8-21-9-7-14)23-13-16-12-15-2-1-3-17(19(15)25-16)20-22-10-11-26-20/h1-11,16H,12-13H2,(H,23,24)
InChIKeyJPJOYBRUPZZCFD-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.34
Rot. Bonds5

About 3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 74501481) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID74501481
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESO=C(C=Cc1ccncc1)NCC1Cc2cccc(-c3nccs3)c2O1
InChIInChI=1S/C20H17N3O2S/c24-18(5-4-14-6-8-21-9-7-14)23-13-16-12-15-2-1-3-17(19(15)25-16)20-22-10-11-26-20/h1-11,16H,12-13H2,(H,23,24)
InChIKeyJPJOYBRUPZZCFD-UHFFFAOYSA-N
XLogP3.34
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of 3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 74501481) is 3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is O=C(C=Cc1ccncc1)NCC1Cc2cccc(-c3nccs3)c2O1.
What is the InChIKey of 3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is JPJOYBRUPZZCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c24-18(5-4-14-6-8-21-9-7-14)23-13-16-12-15-2-1-3-17(19(15)25-16)20-22-10-11-26-20/h1-11,16H,12-13H2,(H,23,24).
What are the key properties of 3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?
3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 363.44 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 74501481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).