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

C20H25N3OS — CID 130377160

IUPAC1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfanyl-2-pyridinyl)piperazine
SMILESCSc1ccc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C20H25N3OS/c1-15(17-4-3-16-7-12-24-19(16)13-17)22-8-10-23(11-9-22)20-6-5-18(25-2)14-21-20/h3-6,13-15H,7-12H2,1-2H3
InChIKeyPGDCHRIHXMPZEN-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.62
Rot. Bonds4

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

1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfanyl-2-pyridinyl)piperazine (PubChem CID 130377160) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfanyl-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfanyl-2-pyridinyl)piperazine
PubChem CID130377160
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfanyl-2-pyridinyl)piperazine
SMILESCSc1ccc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C20H25N3OS/c1-15(17-4-3-16-7-12-24-19(16)13-17)22-8-10-23(11-9-22)20-6-5-18(25-2)14-21-20/h3-6,13-15H,7-12H2,1-2H3
InChIKeyPGDCHRIHXMPZEN-UHFFFAOYSA-N
XLogP3.62
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfanyl-2-pyridinyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfanyl-2-pyridinyl)piperazine?
The IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfanyl-2-pyridinyl)piperazine (CID 130377160) is 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfanyl-2-pyridinyl)piperazine.
What is the SMILES notation for 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfanyl-2-pyridinyl)piperazine?
The canonical SMILES for 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfanyl-2-pyridinyl)piperazine is CSc1ccc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1.
What is the InChIKey of 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfanyl-2-pyridinyl)piperazine?
The InChIKey is PGDCHRIHXMPZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-15(17-4-3-16-7-12-24-19(16)13-17)22-8-10-23(11-9-22)20-6-5-18(25-2)14-21-20/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-methylsulfanyl-2-pyridinyl)piperazine?
1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfanyl-2-pyridinyl)piperazine has a molecular weight of 355.51 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfanyl-2-pyridinyl)piperazine is sourced from PubChem (CID 130377160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).