4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine

C23H25FN2S — CID 11843834

IUPAC4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine
SMILESCc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H25FN2S/c1-17-3-5-19(6-4-17)23-15-20(16-25-11-13-27-14-12-25)18(2)26(23)22-9-7-21(24)8-10-22/h3-10,15H,11-14,16H2,1-2H3
InChIKeyLDRSOOWGHTVZPY-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.45
Rot. Bonds4

About 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine

4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine (PubChem CID 11843834) has the molecular formula C23H25FN2S and a molecular weight of 380.53 g/mol. Its IUPAC name is 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine
PubChem CID11843834
Molecular FormulaC23H25FN2S
Molecular Weight380.53 g/mol
Exact Mass380.17
IUPAC Name4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine
SMILESCc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H25FN2S/c1-17-3-5-19(6-4-17)23-15-20(16-25-11-13-27-14-12-25)18(2)26(23)22-9-7-21(24)8-10-22/h3-10,15H,11-14,16H2,1-2H3
InChIKeyLDRSOOWGHTVZPY-UHFFFAOYSA-N
XLogP5.45
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine (CID 11843834) is 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine is Cc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine?
The InChIKey is LDRSOOWGHTVZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2S/c1-17-3-5-19(6-4-17)23-15-20(16-25-11-13-27-14-12-25)18(2)26(23)22-9-7-21(24)8-10-22/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine?
4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine has a molecular weight of 380.53 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine is sourced from PubChem (CID 11843834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).