3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride

C22H31ClN2O2S — CID 120599514

IUPAC3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride
SMILESCC1CC(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)CCN1.Cl
InChIInChI=1S/C22H30N2O2S.ClH/c1-15-13-16(11-12-23-15)24-22(25)21-19(14-27-17-7-3-2-4-8-17)18-9-5-6-10-20(18)26-21;/h5-6,9-10,15-17,23H,2-4,7-8,11-14H2,1H3,(H,24,25);1H
InChIKeyPWYGVGGYOYQCII-UHFFFAOYSA-N
MW423.02 g/mol
LogP5.29
Rot. Bonds5

About 3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride

3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 120599514) has the molecular formula C22H31ClN2O2S and a molecular weight of 423.02 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID120599514
Molecular FormulaC22H31ClN2O2S
Molecular Weight423.02 g/mol
Exact Mass422.18
IUPAC Name3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride
SMILESCC1CC(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)CCN1.Cl
InChIInChI=1S/C22H30N2O2S.ClH/c1-15-13-16(11-12-23-15)24-22(25)21-19(14-27-17-7-3-2-4-8-17)18-9-5-6-10-20(18)26-21;/h5-6,9-10,15-17,23H,2-4,7-8,11-14H2,1H3,(H,24,25);1H
InChIKeyPWYGVGGYOYQCII-UHFFFAOYSA-N
XLogP5.29
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.02
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804
3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120600262
N-(2-methylpiperidin-4-yl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120602574
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 27647896
3-(cyclohexylsulfanylmethyl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7945777
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 26904913
3-(cyclohexylsulfanylmethyl)-N-[2-(furan-2-carbonylamino)ethyl]-1-benzofuran-2-carboxamide
CID 55549464
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 42977927
3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
CID 2413265
3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 55335238

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride (CID 120599514) is 3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for 3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride is CC1CC(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)CCN1.Cl.
What is the InChIKey of 3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is PWYGVGGYOYQCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S.ClH/c1-15-13-16(11-12-23-15)24-22(25)21-19(14-27-17-7-3-2-4-8-17)18-9-5-6-10-20(18)26-21;/h5-6,9-10,15-17,23H,2-4,7-8,11-14H2,1H3,(H,24,25);1H.
What are the key properties of 3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride?
3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 423.02 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 120599514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).