1-[4-(1-methylpyrrol-3-yl)sulfanyl-2-phenylphenyl]piperidine

C22H24N2S — CID 130301326

IUPAC1-[4-(1-methylpyrrol-3-yl)sulfanyl-2-phenylphenyl]piperidine
SMILESCn1ccc(Sc2ccc(N3CCCCC3)c(-c3ccccc3)c2)c1
InChIInChI=1S/C22H24N2S/c1-23-15-12-20(17-23)25-19-10-11-22(24-13-6-3-7-14-24)21(16-19)18-8-4-2-5-9-18/h2,4-5,8-12,15-17H,3,6-7,13-14H2,1H3
InChIKeyZVGCEGCHZCZHHW-UHFFFAOYSA-N
MW348.52 g/mol
LogP5.83
Rot. Bonds4

About 1-[4-(1-methylpyrrol-3-yl)sulfanyl-2-phenylphenyl]piperidine

1-[4-(1-methylpyrrol-3-yl)sulfanyl-2-phenylphenyl]piperidine (PubChem CID 130301326) has the molecular formula C22H24N2S and a molecular weight of 348.52 g/mol. Its IUPAC name is 1-[4-(1-methylpyrrol-3-yl)sulfanyl-2-phenylphenyl]piperidine.

Molecular Properties

Compound Name1-[4-(1-methylpyrrol-3-yl)sulfanyl-2-phenylphenyl]piperidine
PubChem CID130301326
Molecular FormulaC22H24N2S
Molecular Weight348.52 g/mol
Exact Mass348.17
IUPAC Name1-[4-(1-methylpyrrol-3-yl)sulfanyl-2-phenylphenyl]piperidine
SMILESCn1ccc(Sc2ccc(N3CCCCC3)c(-c3ccccc3)c2)c1
InChIInChI=1S/C22H24N2S/c1-23-15-12-20(17-23)25-19-10-11-22(24-13-6-3-7-14-24)21(16-19)18-8-4-2-5-9-18/h2,4-5,8-12,15-17H,3,6-7,13-14H2,1H3
InChIKeyZVGCEGCHZCZHHW-UHFFFAOYSA-N
XLogP5.83
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.52
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrrol-3-yl)sulfanyl-2-phenylphenyl]piperidine?
The IUPAC name of 1-[4-(1-methylpyrrol-3-yl)sulfanyl-2-phenylphenyl]piperidine (CID 130301326) is 1-[4-(1-methylpyrrol-3-yl)sulfanyl-2-phenylphenyl]piperidine.
What is the SMILES notation for 1-[4-(1-methylpyrrol-3-yl)sulfanyl-2-phenylphenyl]piperidine?
The canonical SMILES for 1-[4-(1-methylpyrrol-3-yl)sulfanyl-2-phenylphenyl]piperidine is Cn1ccc(Sc2ccc(N3CCCCC3)c(-c3ccccc3)c2)c1.
What is the InChIKey of 1-[4-(1-methylpyrrol-3-yl)sulfanyl-2-phenylphenyl]piperidine?
The InChIKey is ZVGCEGCHZCZHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2S/c1-23-15-12-20(17-23)25-19-10-11-22(24-13-6-3-7-14-24)21(16-19)18-8-4-2-5-9-18/h2,4-5,8-12,15-17H,3,6-7,13-14H2,1H3.
What are the key properties of 1-[4-(1-methylpyrrol-3-yl)sulfanyl-2-phenylphenyl]piperidine?
1-[4-(1-methylpyrrol-3-yl)sulfanyl-2-phenylphenyl]piperidine has a molecular weight of 348.52 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrrol-3-yl)sulfanyl-2-phenylphenyl]piperidine is sourced from PubChem (CID 130301326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).