3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride

C22H24ClFN2O2S — CID 120600262

IUPAC3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride
SMILESCC1CC(NC(=O)c2oc3ccccc3c2CSc2ccc(F)cc2)CCN1.Cl
InChIInChI=1S/C22H23FN2O2S.ClH/c1-14-12-16(10-11-24-14)25-22(26)21-19(18-4-2-3-5-20(18)27-21)13-28-17-8-6-15(23)7-9-17;/h2-9,14,16,24H,10-13H2,1H3,(H,25,26);1H
InChIKeyQIVXHESGYBGAFE-UHFFFAOYSA-N
MW434.96 g/mol
LogP5.16
Rot. Bonds5

About 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride

3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 120600262) has the molecular formula C22H24ClFN2O2S and a molecular weight of 434.96 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID120600262
Molecular FormulaC22H24ClFN2O2S
Molecular Weight434.96 g/mol
Exact Mass434.12
IUPAC Name3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride
SMILESCC1CC(NC(=O)c2oc3ccccc3c2CSc2ccc(F)cc2)CCN1.Cl
InChIInChI=1S/C22H23FN2O2S.ClH/c1-14-12-16(10-11-24-14)25-22(26)21-19(18-4-2-3-5-20(18)27-21)13-28-17-8-6-15(23)7-9-17;/h2-9,14,16,24H,10-13H2,1H3,(H,25,26);1H
InChIKeyQIVXHESGYBGAFE-UHFFFAOYSA-N
XLogP5.16
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.96
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120599514
N-(2-methylpiperidin-4-yl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120602574
3-[(4-fluorophenyl)sulfanylmethyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 119460774
3-[(2-fluorophenyl)sulfanylmethyl]-N-piperidin-3-yl-1-benzofuran-2-carboxamide;hydrochloride
CID 119428507
N-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 119478417
N-(2-methylpiperidin-4-yl)-1-benzofuran-3-carboxamide;hydrochloride
CID 120602513
5-bromo-3-methyl-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120602547
3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119514043
2,6-difluoro-N-(2-methylpiperidin-4-yl)benzamide
CID 106995199
3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804
N-(oxolan-3-yl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 75431650
N-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 112827886

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride (CID 120600262) is 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride is CC1CC(NC(=O)c2oc3ccccc3c2CSc2ccc(F)cc2)CCN1.Cl.
What is the InChIKey of 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is QIVXHESGYBGAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S.ClH/c1-14-12-16(10-11-24-14)25-22(26)21-19(18-4-2-3-5-20(18)27-21)13-28-17-8-6-15(23)7-9-17;/h2-9,14,16,24H,10-13H2,1H3,(H,25,26);1H.
What are the key properties of 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride?
3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 434.96 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 120600262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).