4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]thiomorpholine

C22H24N2S — CID 3008123

IUPAC4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]thiomorpholine
SMILESCc1c(CN2CCSCC2)cc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C22H24N2S/c1-18-20(17-23-12-14-25-15-13-23)16-22(19-8-4-2-5-9-19)24(18)21-10-6-3-7-11-21/h2-11,16H,12-15,17H2,1H3
InChIKeyCPCSLELLXSVSMK-UHFFFAOYSA-N
MW348.51 g/mol
LogP5.00
Rot. Bonds4

About 4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]thiomorpholine

4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]thiomorpholine (PubChem CID 3008123) has the molecular formula C22H24N2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]thiomorpholine.

Molecular Properties

Compound Name4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]thiomorpholine
PubChem CID3008123
Molecular FormulaC22H24N2S
Molecular Weight348.51 g/mol
Exact Mass348.17
IUPAC Name4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]thiomorpholine
SMILESCc1c(CN2CCSCC2)cc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C22H24N2S/c1-18-20(17-23-12-14-25-15-13-23)16-22(19-8-4-2-5-9-19)24(18)21-10-6-3-7-11-21/h2-11,16H,12-15,17H2,1H3
InChIKeyCPCSLELLXSVSMK-UHFFFAOYSA-N
XLogP5.00
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]thiomorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]thiomorpholine?
The IUPAC name of 4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]thiomorpholine (CID 3008123) is 4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]thiomorpholine.
What is the SMILES notation for 4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]thiomorpholine?
The canonical SMILES for 4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]thiomorpholine is Cc1c(CN2CCSCC2)cc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]thiomorpholine?
The InChIKey is CPCSLELLXSVSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2S/c1-18-20(17-23-12-14-25-15-13-23)16-22(19-8-4-2-5-9-19)24(18)21-10-6-3-7-11-21/h2-11,16H,12-15,17H2,1H3.
What are the key properties of 4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]thiomorpholine?
4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]thiomorpholine has a molecular weight of 348.51 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]thiomorpholine is sourced from PubChem (CID 3008123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).