1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine

C18H23N3S — CID 805190

IUPAC1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
SMILESCSc1ccc(CN2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C18H23N3S/c1-22-18-7-5-16(6-8-18)14-20-10-12-21(13-11-20)15-17-4-2-3-9-19-17/h2-9H,10-15H2,1H3
InChIKeyYKCQHKGAMFBPMB-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.12
Rot. Bonds5

About 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine

1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine (PubChem CID 805190) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
PubChem CID805190
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
SMILESCSc1ccc(CN2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C18H23N3S/c1-22-18-7-5-16(6-8-18)14-20-10-12-21(13-11-20)15-17-4-2-3-9-19-17/h2-9H,10-15H2,1H3
InChIKeyYKCQHKGAMFBPMB-UHFFFAOYSA-N
XLogP3.12
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine?
The IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine (CID 805190) is 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine is CSc1ccc(CN2CCN(Cc3ccccn3)CC2)cc1.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine?
The InChIKey is YKCQHKGAMFBPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S/c1-22-18-7-5-16(6-8-18)14-20-10-12-21(13-11-20)15-17-4-2-3-9-19-17/h2-9H,10-15H2,1H3.
What are the key properties of 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine?
1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine has a molecular weight of 313.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine is sourced from PubChem (CID 805190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).