1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfonyl-2-pyridinyl)piperazine

C20H25N3O3S — CID 130377154

IUPAC1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfonyl-2-pyridinyl)piperazine
SMILESCC(c1ccc2c(c1)OCC2)N1CCN(c2ccc(S(C)(=O)=O)cn2)CC1
InChIInChI=1S/C20H25N3O3S/c1-15(17-4-3-16-7-12-26-19(16)13-17)22-8-10-23(11-9-22)20-6-5-18(14-21-20)27(2,24)25/h3-6,13-15H,7-12H2,1-2H3
InChIKeyMCHKNAYNASLOTB-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.30
Rot. Bonds4

About 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfonyl-2-pyridinyl)piperazine

1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfonyl-2-pyridinyl)piperazine (PubChem CID 130377154) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfonyl-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfonyl-2-pyridinyl)piperazine
PubChem CID130377154
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfonyl-2-pyridinyl)piperazine
SMILESCC(c1ccc2c(c1)OCC2)N1CCN(c2ccc(S(C)(=O)=O)cn2)CC1
InChIInChI=1S/C20H25N3O3S/c1-15(17-4-3-16-7-12-26-19(16)13-17)22-8-10-23(11-9-22)20-6-5-18(14-21-20)27(2,24)25/h3-6,13-15H,7-12H2,1-2H3
InChIKeyMCHKNAYNASLOTB-UHFFFAOYSA-N
XLogP2.30
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfonyl-2-pyridinyl)piperazine?
The IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfonyl-2-pyridinyl)piperazine (CID 130377154) is 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfonyl-2-pyridinyl)piperazine.
What is the SMILES notation for 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfonyl-2-pyridinyl)piperazine?
The canonical SMILES for 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfonyl-2-pyridinyl)piperazine is CC(c1ccc2c(c1)OCC2)N1CCN(c2ccc(S(C)(=O)=O)cn2)CC1.
What is the InChIKey of 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfonyl-2-pyridinyl)piperazine?
The InChIKey is MCHKNAYNASLOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-15(17-4-3-16-7-12-26-19(16)13-17)22-8-10-23(11-9-22)20-6-5-18(14-21-20)27(2,24)25/h3-6,13-15H,7-12H2,1-2H3.
What are the key properties of 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfonyl-2-pyridinyl)piperazine?
1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfonyl-2-pyridinyl)piperazine has a molecular weight of 387.51 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfonyl-2-pyridinyl)piperazine is sourced from PubChem (CID 130377154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).