1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-4-phenylpiperazine

C23H31N3S — CID 23723504

IUPAC1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-4-phenylpiperazine
SMILESCSc1ccc(CN2CCCC(N3CCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C23H31N3S/c1-27-23-11-9-20(10-12-23)18-24-13-5-8-22(19-24)26-16-14-25(15-17-26)21-6-3-2-4-7-21/h2-4,6-7,9-12,22H,5,8,13-19H2,1H3
InChIKeyXKKFYYORFPMKRU-UHFFFAOYSA-N
MW381.59 g/mol
LogP4.20
Rot. Bonds5

About 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-4-phenylpiperazine

1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-4-phenylpiperazine (PubChem CID 23723504) has the molecular formula C23H31N3S and a molecular weight of 381.59 g/mol. Its IUPAC name is 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-4-phenylpiperazine
PubChem CID23723504
Molecular FormulaC23H31N3S
Molecular Weight381.59 g/mol
Exact Mass381.22
IUPAC Name1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-4-phenylpiperazine
SMILESCSc1ccc(CN2CCCC(N3CCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C23H31N3S/c1-27-23-11-9-20(10-12-23)18-24-13-5-8-22(19-24)26-16-14-25(15-17-26)21-6-3-2-4-7-21/h2-4,6-7,9-12,22H,5,8,13-19H2,1H3
InChIKeyXKKFYYORFPMKRU-UHFFFAOYSA-N
XLogP4.20
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.59
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-4-phenylpiperazine?
The IUPAC name of 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-4-phenylpiperazine (CID 23723504) is 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-4-phenylpiperazine.
What is the SMILES notation for 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-4-phenylpiperazine?
The canonical SMILES for 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-4-phenylpiperazine is CSc1ccc(CN2CCCC(N3CCN(c4ccccc4)CC3)C2)cc1.
What is the InChIKey of 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-4-phenylpiperazine?
The InChIKey is XKKFYYORFPMKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3S/c1-27-23-11-9-20(10-12-23)18-24-13-5-8-22(19-24)26-16-14-25(15-17-26)21-6-3-2-4-7-21/h2-4,6-7,9-12,22H,5,8,13-19H2,1H3.
What are the key properties of 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-4-phenylpiperazine?
1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-4-phenylpiperazine has a molecular weight of 381.59 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-4-phenylpiperazine is sourced from PubChem (CID 23723504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).