4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide

C21H17FN2O3S — CID 47729885

IUPAC4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(CNC(=O)c2sc3cccc(F)c3c2COc2ccccc2)no1
InChIInChI=1S/C21H17FN2O3S/c1-13-10-14(24-27-13)11-23-21(25)20-16(12-26-15-6-3-2-4-7-15)19-17(22)8-5-9-18(19)28-20/h2-10H,11-12H2,1H3,(H,23,25)
InChIKeyHAQJINPKVRTCBQ-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.85
Rot. Bonds6

About 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide

4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 47729885) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID47729885
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(CNC(=O)c2sc3cccc(F)c3c2COc2ccccc2)no1
InChIInChI=1S/C21H17FN2O3S/c1-13-10-14(24-27-13)11-23-21(25)20-16(12-26-15-6-3-2-4-7-15)19-17(22)8-5-9-18(19)28-20/h2-10H,11-12H2,1H3,(H,23,25)
InChIKeyHAQJINPKVRTCBQ-UHFFFAOYSA-N
XLogP4.85
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide (CID 47729885) is 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide is Cc1cc(CNC(=O)c2sc3cccc(F)c3c2COc2ccccc2)no1.
What is the InChIKey of 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is HAQJINPKVRTCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-13-10-14(24-27-13)11-23-21(25)20-16(12-26-15-6-3-2-4-7-15)19-17(22)8-5-9-18(19)28-20/h2-10H,11-12H2,1H3,(H,23,25).
What are the key properties of 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 47729885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).