[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone

C21H25N3O2S — CID 55996214

IUPAC[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone
SMILESCCSc1cc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)ccn1
InChIInChI=1S/C21H25N3O2S/c1-2-27-20-14-18(5-7-22-20)21(25)24-10-8-23(9-11-24)15-16-3-4-19-17(13-16)6-12-26-19/h3-5,7,13-14H,2,6,8-12,15H2,1H3
InChIKeyXFXSOPWYFFNKHB-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.09
Rot. Bonds5

About [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone

[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone (PubChem CID 55996214) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone
PubChem CID55996214
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone
SMILESCCSc1cc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)ccn1
InChIInChI=1S/C21H25N3O2S/c1-2-27-20-14-18(5-7-22-20)21(25)24-10-8-23(9-11-24)15-16-3-4-19-17(13-16)6-12-26-19/h3-5,7,13-14H,2,6,8-12,15H2,1H3
InChIKeyXFXSOPWYFFNKHB-UHFFFAOYSA-N
XLogP3.09
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone?
The IUPAC name of [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone (CID 55996214) is [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone.
What is the SMILES notation for [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone?
The canonical SMILES for [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone is CCSc1cc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)ccn1.
What is the InChIKey of [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone?
The InChIKey is XFXSOPWYFFNKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-2-27-20-14-18(5-7-22-20)21(25)24-10-8-23(9-11-24)15-16-3-4-19-17(13-16)6-12-26-19/h3-5,7,13-14H,2,6,8-12,15H2,1H3.
What are the key properties of [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone?
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone has a molecular weight of 383.52 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone is sourced from PubChem (CID 55996214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).