N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,3-oxazol-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide

C22H19FN2O5S — CID 90062262

IUPACN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,3-oxazol-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(O)c2nc(-c3csc4c(F)cccc34)co2)cc1OC
InChIInChI=1S/C22H19FN2O5S/c1-28-18-7-6-12(8-19(18)29-2)21(27)24-9-17(26)22-25-16(10-30-22)14-11-31-20-13(14)4-3-5-15(20)23/h3-8,10-11,17,26H,9H2,1-2H3,(H,24,27)
InChIKeyBRGDAIJNVQVPPR-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.18
Rot. Bonds7

About N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,3-oxazol-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide

N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,3-oxazol-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide (PubChem CID 90062262) has the molecular formula C22H19FN2O5S and a molecular weight of 442.47 g/mol. Its IUPAC name is N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,3-oxazol-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,3-oxazol-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
PubChem CID90062262
Molecular FormulaC22H19FN2O5S
Molecular Weight442.47 g/mol
Exact Mass442.10
IUPAC NameN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,3-oxazol-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(O)c2nc(-c3csc4c(F)cccc34)co2)cc1OC
InChIInChI=1S/C22H19FN2O5S/c1-28-18-7-6-12(8-19(18)29-2)21(27)24-9-17(26)22-25-16(10-30-22)14-11-31-20-13(14)4-3-5-15(20)23/h3-8,10-11,17,26H,9H2,1-2H3,(H,24,27)
InChIKeyBRGDAIJNVQVPPR-UHFFFAOYSA-N
XLogP4.18
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061739
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(Z)-prop-1-enyl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061637
N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061668
1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one
CID 157188807
N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-1-methylimidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061989
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-fluoro-2-methoxyethoxy)-3-methoxybenzamide
CID 90062036
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide
CID 90061607
ethanol;N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 144580179
2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-4-hydroxybutan-1-one
CID 158367990
N-[2-(furan-2-yl)-2-hydroxyethyl]-3,4-dimethoxybenzamide
CID 78867802
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061911
N-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90062034

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,3-oxazol-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,3-oxazol-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide (CID 90062262) is N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,3-oxazol-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,3-oxazol-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,3-oxazol-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(O)c2nc(-c3csc4c(F)cccc34)co2)cc1OC.
What is the InChIKey of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,3-oxazol-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The InChIKey is BRGDAIJNVQVPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O5S/c1-28-18-7-6-12(8-19(18)29-2)21(27)24-9-17(26)22-25-16(10-30-22)14-11-31-20-13(14)4-3-5-15(20)23/h3-8,10-11,17,26H,9H2,1-2H3,(H,24,27).
What are the key properties of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,3-oxazol-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,3-oxazol-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide has a molecular weight of 442.47 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,3-oxazol-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90062262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).