N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide

C20H17FN2O4S — CID 45213268

IUPACN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)c2ocnc2C)C3)s1
InChIInChI=1S/C20H17FN2O4S/c1-10-18(26-9-23-10)20(25)22-8-14-6-12-5-13(21)7-15(19(12)27-14)17-4-3-16(28-17)11(2)24/h3-5,7,9,14H,6,8H2,1-2H3,(H,22,25)
InChIKeyOFARHIGNPHVHSO-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.79
Rot. Bonds5

About N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide

N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 45213268) has the molecular formula C20H17FN2O4S and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide
PubChem CID45213268
Molecular FormulaC20H17FN2O4S
Molecular Weight400.43 g/mol
Exact Mass400.09
IUPAC NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)c2ocnc2C)C3)s1
InChIInChI=1S/C20H17FN2O4S/c1-10-18(26-9-23-10)20(25)22-8-14-6-12-5-13(21)7-15(19(12)27-14)17-4-3-16(28-17)11(2)24/h3-5,7,9,14H,6,8H2,1-2H3,(H,22,25)
InChIKeyOFARHIGNPHVHSO-UHFFFAOYSA-N
XLogP3.79
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide (CID 45213268) is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide is CC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)c2ocnc2C)C3)s1.
What is the InChIKey of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is OFARHIGNPHVHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4S/c1-10-18(26-9-23-10)20(25)22-8-14-6-12-5-13(21)7-15(19(12)27-14)17-4-3-16(28-17)11(2)24/h3-5,7,9,14H,6,8H2,1-2H3,(H,22,25).
What are the key properties of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide?
N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 400.43 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 45213268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).