1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine

C19H23N3O3S — CID 166989734

IUPAC1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine
SMILESCS(=O)(=O)c1cncc(N2CCN(Cc3ccc4c(c3)OCC4)CC2)c1
InChIInChI=1S/C19H23N3O3S/c1-26(23,24)18-11-17(12-20-13-18)22-7-5-21(6-8-22)14-15-2-3-16-4-9-25-19(16)10-15/h2-3,10-13H,4-9,14H2,1H3
InChIKeyUULKINDKEFXQCJ-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.74
Rot. Bonds4

About 1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine

1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine (PubChem CID 166989734) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine
PubChem CID166989734
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine
SMILESCS(=O)(=O)c1cncc(N2CCN(Cc3ccc4c(c3)OCC4)CC2)c1
InChIInChI=1S/C19H23N3O3S/c1-26(23,24)18-11-17(12-20-13-18)22-7-5-21(6-8-22)14-15-2-3-16-4-9-25-19(16)10-15/h2-3,10-13H,4-9,14H2,1H3
InChIKeyUULKINDKEFXQCJ-UHFFFAOYSA-N
XLogP1.74
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine (CID 166989734) is 1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine is CS(=O)(=O)c1cncc(N2CCN(Cc3ccc4c(c3)OCC4)CC2)c1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine?
The InChIKey is UULKINDKEFXQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-26(23,24)18-11-17(12-20-13-18)22-7-5-21(6-8-22)14-15-2-3-16-4-9-25-19(16)10-15/h2-3,10-13H,4-9,14H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine?
1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine has a molecular weight of 373.48 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine is sourced from PubChem (CID 166989734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).