1-[6-(1-adamantyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine

C24H31N3S — CID 46203975

IUPAC1-[6-(1-adamantyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine
SMILESCN1CCN(c2cc(-c3ccsc3)cc(C34CC5CC(CC(C5)C3)C4)n2)CC1
InChIInChI=1S/C24H31N3S/c1-26-3-5-27(6-4-26)23-12-21(20-2-7-28-16-20)11-22(25-23)24-13-17-8-18(14-24)10-19(9-17)15-24/h2,7,11-12,16-19H,3-6,8-10,13-15H2,1H3
InChIKeyAQRRNBAVEHEQPF-UHFFFAOYSA-N
MW393.60 g/mol
LogP5.03
Rot. Bonds3

About 1-[6-(1-adamantyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine

1-[6-(1-adamantyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine (PubChem CID 46203975) has the molecular formula C24H31N3S and a molecular weight of 393.60 g/mol. Its IUPAC name is 1-[6-(1-adamantyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[6-(1-adamantyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine
PubChem CID46203975
Molecular FormulaC24H31N3S
Molecular Weight393.60 g/mol
Exact Mass393.22
IUPAC Name1-[6-(1-adamantyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine
SMILESCN1CCN(c2cc(-c3ccsc3)cc(C34CC5CC(CC(C5)C3)C4)n2)CC1
InChIInChI=1S/C24H31N3S/c1-26-3-5-27(6-4-26)23-12-21(20-2-7-28-16-20)11-22(25-23)24-13-17-8-18(14-24)10-19(9-17)15-24/h2,7,11-12,16-19H,3-6,8-10,13-15H2,1H3
InChIKeyAQRRNBAVEHEQPF-UHFFFAOYSA-N
XLogP5.03
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-adamantyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine?
The IUPAC name of 1-[6-(1-adamantyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine (CID 46203975) is 1-[6-(1-adamantyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine.
What is the SMILES notation for 1-[6-(1-adamantyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine?
The canonical SMILES for 1-[6-(1-adamantyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine is CN1CCN(c2cc(-c3ccsc3)cc(C34CC5CC(CC(C5)C3)C4)n2)CC1.
What is the InChIKey of 1-[6-(1-adamantyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine?
The InChIKey is AQRRNBAVEHEQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3S/c1-26-3-5-27(6-4-26)23-12-21(20-2-7-28-16-20)11-22(25-23)24-13-17-8-18(14-24)10-19(9-17)15-24/h2,7,11-12,16-19H,3-6,8-10,13-15H2,1H3.
What are the key properties of 1-[6-(1-adamantyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine?
1-[6-(1-adamantyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine has a molecular weight of 393.60 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-adamantyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine is sourced from PubChem (CID 46203975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).