[2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrol-3-yl]-piperidin-1-ylmethanone

C20H26N2OS — CID 2742674

IUPAC[2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrol-3-yl]-piperidin-1-ylmethanone
SMILESCSCCn1c(-c2ccccc2)cc(C(=O)N2CCCCC2)c1C
InChIInChI=1S/C20H26N2OS/c1-16-18(20(23)21-11-7-4-8-12-21)15-19(22(16)13-14-24-2)17-9-5-3-6-10-17/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3
InChIKeyCTGBBYUZNYKTLY-UHFFFAOYSA-N
MW342.51 g/mol
LogP4.45
Rot. Bonds5

About [2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrol-3-yl]-piperidin-1-ylmethanone

[2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrol-3-yl]-piperidin-1-ylmethanone (PubChem CID 2742674) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is [2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrol-3-yl]-piperidin-1-ylmethanone
PubChem CID2742674
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name[2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrol-3-yl]-piperidin-1-ylmethanone
SMILESCSCCn1c(-c2ccccc2)cc(C(=O)N2CCCCC2)c1C
InChIInChI=1S/C20H26N2OS/c1-16-18(20(23)21-11-7-4-8-12-21)15-19(22(16)13-14-24-2)17-9-5-3-6-10-17/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3
InChIKeyCTGBBYUZNYKTLY-UHFFFAOYSA-N
XLogP4.45
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrol-3-yl]-piperidin-1-ylmethanone (CID 2742674) is [2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrol-3-yl]-piperidin-1-ylmethanone is CSCCn1c(-c2ccccc2)cc(C(=O)N2CCCCC2)c1C.
What is the InChIKey of [2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is CTGBBYUZNYKTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-16-18(20(23)21-11-7-4-8-12-21)15-19(22(16)13-14-24-2)17-9-5-3-6-10-17/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3.
What are the key properties of [2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrol-3-yl]-piperidin-1-ylmethanone?
[2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 342.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 2742674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).