1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone

C18H19N2O2S+ — CID 9180908

IUPAC1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C18H18N2O2S/c21-18(17-11-15-3-1-2-4-16(15)22-17)20-8-6-19(7-9-20)12-14-5-10-23-13-14/h1-5,10-11,13H,6-9,12H2/p+1
InChIKeyHEWRPEPZFXGYAJ-UHFFFAOYSA-O
MW327.43 g/mol
LogP2.04
Rot. Bonds3

About 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone

1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 9180908) has the molecular formula C18H19N2O2S+ and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID9180908
Molecular FormulaC18H19N2O2S+
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC Name1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C18H18N2O2S/c21-18(17-11-15-3-1-2-4-16(15)22-17)20-8-6-19(7-9-20)12-14-5-10-23-13-14/h1-5,10-11,13H,6-9,12H2/p+1
InChIKeyHEWRPEPZFXGYAJ-UHFFFAOYSA-O
XLogP2.04
TPSA37.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 71782896
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 134711962
1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7640327
1-benzofuran-2-yl-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 71786966
(5-chloro-1-benzofuran-2-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9182011
(5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9180582
ethyl 4-(1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 6457707
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 166230750
1-benzofuran-2-yl-[4-(chloromethyl)piperidin-1-yl]methanone
CID 55188193
N,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide
CID 9180500
1-benzofuran-2-yl-[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 34019768
(E)-3-(3-methylphenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9181591

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 9180908) is 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone is O=C(c1cc2ccccc2o1)N1CC[NH+](Cc2ccsc2)CC1.
What is the InChIKey of 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is HEWRPEPZFXGYAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N2O2S/c21-18(17-11-15-3-1-2-4-16(15)22-17)20-8-6-19(7-9-20)12-14-5-10-23-13-14/h1-5,10-11,13H,6-9,12H2/p+1.
What are the key properties of 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 327.43 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9180908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).