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

C21H19FN2O4S — CID 126463399

IUPACN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)c2c(C)noc2C)C3)s1
InChIInChI=1S/C21H19FN2O4S/c1-10-19(12(3)28-24-10)21(26)23-9-15-7-13-6-14(22)8-16(20(13)27-15)18-5-4-17(29-18)11(2)25/h4-6,8,15H,7,9H2,1-3H3,(H,23,26)
InChIKeyVDJXRDQLYJREFW-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.10
Rot. Bonds5

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

N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 126463399) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID126463399
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)c2c(C)noc2C)C3)s1
InChIInChI=1S/C21H19FN2O4S/c1-10-19(12(3)28-24-10)21(26)23-9-15-7-13-6-14(22)8-16(20(13)27-15)18-5-4-17(29-18)11(2)25/h4-6,8,15H,7,9H2,1-3H3,(H,23,26)
InChIKeyVDJXRDQLYJREFW-UHFFFAOYSA-N
XLogP4.10
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.10
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]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 126463399) is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is CC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)c2c(C)noc2C)C3)s1.
What is the InChIKey of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is VDJXRDQLYJREFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-10-19(12(3)28-24-10)21(26)23-9-15-7-13-6-14(22)8-16(20(13)27-15)18-5-4-17(29-18)11(2)25/h4-6,8,15H,7,9H2,1-3H3,(H,23,26).
What are the key properties of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 4.10, 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]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 126463399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).