4-fluoro-N-[6-(3-thiophen-2-ylpropyl)-3H-isoindol-1-yl]benzamide;hydrochloride

C22H20ClFN2OS — CID 160830755

IUPAC4-fluoro-N-[6-(3-thiophen-2-ylpropyl)-3H-isoindol-1-yl]benzamide;hydrochloride
SMILESCl.O=C(NC1=NCc2ccc(CCCc3cccs3)cc21)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2OS.ClH/c23-18-10-8-16(9-11-18)22(26)25-21-20-13-15(6-7-17(20)14-24-21)3-1-4-19-5-2-12-27-19;/h2,5-13H,1,3-4,14H2,(H,24,25,26);1H
InChIKeyVKPSUXLKXQVWJY-UHFFFAOYSA-N
MW414.93 g/mol
LogP5.17
Rot. Bonds5

About 4-fluoro-N-[6-(3-thiophen-2-ylpropyl)-3H-isoindol-1-yl]benzamide;hydrochloride

4-fluoro-N-[6-(3-thiophen-2-ylpropyl)-3H-isoindol-1-yl]benzamide;hydrochloride (PubChem CID 160830755) has the molecular formula C22H20ClFN2OS and a molecular weight of 414.93 g/mol. Its IUPAC name is 4-fluoro-N-[6-(3-thiophen-2-ylpropyl)-3H-isoindol-1-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-fluoro-N-[6-(3-thiophen-2-ylpropyl)-3H-isoindol-1-yl]benzamide;hydrochloride
PubChem CID160830755
Molecular FormulaC22H20ClFN2OS
Molecular Weight414.93 g/mol
Exact Mass414.10
IUPAC Name4-fluoro-N-[6-(3-thiophen-2-ylpropyl)-3H-isoindol-1-yl]benzamide;hydrochloride
SMILESCl.O=C(NC1=NCc2ccc(CCCc3cccs3)cc21)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2OS.ClH/c23-18-10-8-16(9-11-18)22(26)25-21-20-13-15(6-7-17(20)14-24-21)3-1-4-19-5-2-12-27-19;/h2,5-13H,1,3-4,14H2,(H,24,25,26);1H
InChIKeyVKPSUXLKXQVWJY-UHFFFAOYSA-N
XLogP5.17
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.93
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide
CID 158507304
3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide
CID 152823581
3-(benzenesulfonamido)-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide
CID 147308828
4-fluoro-N-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 18114254
1-[3-(3-chlorophenyl)propyl]-3-(4-fluorophenyl)-1-(3-thiophen-2-ylpropyl)urea
CID 141110706
N-[(4-fluorophenyl)methyl]-5-thiophen-2-ylpentanamide
CID 110297704
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-4-thiophen-2-ylbutanamide
CID 39968065
1-(4-fluorophenyl)-4-[methyl(thiophen-2-ylmethyl)amino]butan-1-one
CID 60692557
1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 3700183
N-ethyl-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 60655445
N-[1-[ethyl(thiophen-2-ylmethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 134014402
N-cyclopropyl-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 47024128

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-(3-thiophen-2-ylpropyl)-3H-isoindol-1-yl]benzamide;hydrochloride?
The IUPAC name of 4-fluoro-N-[6-(3-thiophen-2-ylpropyl)-3H-isoindol-1-yl]benzamide;hydrochloride (CID 160830755) is 4-fluoro-N-[6-(3-thiophen-2-ylpropyl)-3H-isoindol-1-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-fluoro-N-[6-(3-thiophen-2-ylpropyl)-3H-isoindol-1-yl]benzamide;hydrochloride?
The canonical SMILES for 4-fluoro-N-[6-(3-thiophen-2-ylpropyl)-3H-isoindol-1-yl]benzamide;hydrochloride is Cl.O=C(NC1=NCc2ccc(CCCc3cccs3)cc21)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[6-(3-thiophen-2-ylpropyl)-3H-isoindol-1-yl]benzamide;hydrochloride?
The InChIKey is VKPSUXLKXQVWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2OS.ClH/c23-18-10-8-16(9-11-18)22(26)25-21-20-13-15(6-7-17(20)14-24-21)3-1-4-19-5-2-12-27-19;/h2,5-13H,1,3-4,14H2,(H,24,25,26);1H.
What are the key properties of 4-fluoro-N-[6-(3-thiophen-2-ylpropyl)-3H-isoindol-1-yl]benzamide;hydrochloride?
4-fluoro-N-[6-(3-thiophen-2-ylpropyl)-3H-isoindol-1-yl]benzamide;hydrochloride has a molecular weight of 414.93 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-(3-thiophen-2-ylpropyl)-3H-isoindol-1-yl]benzamide;hydrochloride is sourced from PubChem (CID 160830755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).