N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C24H17FN2O3S — CID 55497237

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)sc2cccc(F)c12
InChIInChI=1S/C24H17FN2O3S/c1-29-13-16-21-17(25)5-4-8-20(21)31-22(16)23(28)26-15-11-9-14(10-12-15)24-27-18-6-2-3-7-19(18)30-24/h2-12H,13H2,1H3,(H,26,28)
InChIKeyVAYAHKSFWCKRFY-UHFFFAOYSA-N
MW432.48 g/mol
LogP6.25
Rot. Bonds5

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 55497237) has the molecular formula C24H17FN2O3S and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID55497237
Molecular FormulaC24H17FN2O3S
Molecular Weight432.48 g/mol
Exact Mass432.09
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)sc2cccc(F)c12
InChIInChI=1S/C24H17FN2O3S/c1-29-13-16-21-17(25)5-4-8-20(21)31-22(16)23(28)26-15-11-9-14(10-12-15)24-27-18-6-2-3-7-19(18)30-24/h2-12H,13H2,1H3,(H,26,28)
InChIKeyVAYAHKSFWCKRFY-UHFFFAOYSA-N
XLogP6.25
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-phenyl-1,3-benzoxazol-5-yl)thiophene-2-carboxamide
CID 401588
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 889089
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2-thienyl)acetamide
CID 839576
N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-thienyl)acetamide
CID 1026560
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-propoxybenzamide
CID 1717292
N-[4-[5-(thiophene-2-carbonylamino)-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide
CID 5051223
N-(4-(benzo[d]oxazol-2-yl)phenyl)-2-(methylsulfonyl)benzamide
CID 7267030
N-{2-methyl-5-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]phenyl}thiophene-2-carboxamide
CID 15987519
2-benzyl-N~6~-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-6-carboxamide
CID 16029800
6-(4-Fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole
CID 151541213
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(thiophen-2-yl)acetamide
CID 728446
4-ethyl-3-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
CID 54590934

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 55497237) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)sc2cccc(F)c12.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is VAYAHKSFWCKRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O3S/c1-29-13-16-21-17(25)5-4-8-20(21)31-22(16)23(28)26-15-11-9-14(10-12-15)24-27-18-6-2-3-7-19(18)30-24/h2-12H,13H2,1H3,(H,26,28).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55497237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).