[4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride

C20H23ClN2O2S2 — CID 119561189

IUPAC[4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
SMILESCNC1CCN(C(=O)c2oc3ccccc3c2CSc2cccs2)CC1.Cl
InChIInChI=1S/C20H22N2O2S2.ClH/c1-21-14-8-10-22(11-9-14)20(23)19-16(13-26-18-7-4-12-25-18)15-5-2-3-6-17(15)24-19;/h2-7,12,14,21H,8-11,13H2,1H3;1H
InChIKeyDODRYTKEEZGOHC-UHFFFAOYSA-N
MW423.00 g/mol
LogP5.03
Rot. Bonds5

About [4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride

[4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride (PubChem CID 119561189) has the molecular formula C20H23ClN2O2S2 and a molecular weight of 423.00 g/mol. Its IUPAC name is [4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
PubChem CID119561189
Molecular FormulaC20H23ClN2O2S2
Molecular Weight423.00 g/mol
Exact Mass422.09
IUPAC Name[4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
SMILESCNC1CCN(C(=O)c2oc3ccccc3c2CSc2cccs2)CC1.Cl
InChIInChI=1S/C20H22N2O2S2.ClH/c1-21-14-8-10-22(11-9-14)20(23)19-16(13-26-18-7-4-12-25-18)15-5-2-3-6-17(15)24-19;/h2-7,12,14,21H,8-11,13H2,1H3;1H
InChIKeyDODRYTKEEZGOHC-UHFFFAOYSA-N
XLogP5.03
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.00
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride with MolForge

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Related Compounds

(3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 119577819
1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 119415677
N-(oxolan-3-yl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 75431650
N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120831036
N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119614459
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 86948705
N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 119614460
N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 56510240
[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 39754453
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone
CID 52516268
[3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119646767
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride
CID 119412632

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride?
The IUPAC name of [4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride (CID 119561189) is [4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride?
The canonical SMILES for [4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride is CNC1CCN(C(=O)c2oc3ccccc3c2CSc2cccs2)CC1.Cl.
What is the InChIKey of [4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride?
The InChIKey is DODRYTKEEZGOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2.ClH/c1-21-14-8-10-22(11-9-14)20(23)19-16(13-26-18-7-4-12-25-18)15-5-2-3-6-17(15)24-19;/h2-7,12,14,21H,8-11,13H2,1H3;1H.
What are the key properties of [4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride?
[4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride has a molecular weight of 423.00 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride is sourced from PubChem (CID 119561189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).