[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C22H30N2O3S — CID 78800205

IUPAC[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1oc2ccccc2c1CSC1CCCCC1)N1CCN(CCO)CC1
InChIInChI=1S/C22H30N2O3S/c25-15-14-23-10-12-24(13-11-23)22(26)21-19(16-28-17-6-2-1-3-7-17)18-8-4-5-9-20(18)27-21/h4-5,8-9,17,25H,1-3,6-7,10-16H2
InChIKeyQGPNSNVVNACVOE-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.75
Rot. Bonds6

About [3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 78800205) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is [3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID78800205
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1oc2ccccc2c1CSC1CCCCC1)N1CCN(CCO)CC1
InChIInChI=1S/C22H30N2O3S/c25-15-14-23-10-12-24(13-11-23)22(26)21-19(16-28-17-6-2-1-3-7-17)18-8-4-5-9-20(18)27-21/h4-5,8-9,17,25H,1-3,6-7,10-16H2
InChIKeyQGPNSNVVNACVOE-UHFFFAOYSA-N
XLogP3.75
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 119485439
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 120806830
3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 27647896
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 27027908
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
3-(cyclohexylsulfanylmethyl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7945777
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 8882741
3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
CID 2413265
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

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 78800205) is [3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is O=C(c1oc2ccccc2c1CSC1CCCCC1)N1CCN(CCO)CC1.
What is the InChIKey of [3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is QGPNSNVVNACVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c25-15-14-23-10-12-24(13-11-23)22(26)21-19(16-28-17-6-2-1-3-7-17)18-8-4-5-9-20(18)27-21/h4-5,8-9,17,25H,1-3,6-7,10-16H2.
What are the key properties of [3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 402.56 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 78800205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).