4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-1,1-dimethyl-1,4-thiazinane

C25H31FN2S2 — CID 129159716

IUPAC4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-1,1-dimethyl-1,4-thiazinane
SMILESCSc1ccc(-c2cc(CN3CCS(C)(C)CC3)c(C)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H31FN2S2/c1-19-21(18-27-13-15-30(3,4)16-14-27)17-25(20-5-11-24(29-2)12-6-20)28(19)23-9-7-22(26)8-10-23/h5-12,17H,13-16,18H2,1-4H3
InChIKeyAGYTXRVWNKITAY-UHFFFAOYSA-N
MW442.67 g/mol
LogP6.19
Rot. Bonds5

About 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-1,1-dimethyl-1,4-thiazinane

4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-1,1-dimethyl-1,4-thiazinane (PubChem CID 129159716) has the molecular formula C25H31FN2S2 and a molecular weight of 442.67 g/mol. Its IUPAC name is 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-1,1-dimethyl-1,4-thiazinane.

Molecular Properties

Compound Name4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-1,1-dimethyl-1,4-thiazinane
PubChem CID129159716
Molecular FormulaC25H31FN2S2
Molecular Weight442.67 g/mol
Exact Mass442.19
IUPAC Name4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-1,1-dimethyl-1,4-thiazinane
SMILESCSc1ccc(-c2cc(CN3CCS(C)(C)CC3)c(C)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H31FN2S2/c1-19-21(18-27-13-15-30(3,4)16-14-27)17-25(20-5-11-24(29-2)12-6-20)28(19)23-9-7-22(26)8-10-23/h5-12,17H,13-16,18H2,1-4H3
InChIKeyAGYTXRVWNKITAY-UHFFFAOYSA-N
XLogP6.19
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 56.19
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-methylsulfanylphenyl)pyrrol-3-yl]methyl]-1,1-dimethyl-1,4-thiazinane?
The IUPAC name of 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-1,1-dimethyl-1,4-thiazinane (CID 129159716) is 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-1,1-dimethyl-1,4-thiazinane.
What is the SMILES notation for 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-1,1-dimethyl-1,4-thiazinane?
The canonical SMILES for 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-1,1-dimethyl-1,4-thiazinane is CSc1ccc(-c2cc(CN3CCS(C)(C)CC3)c(C)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-1,1-dimethyl-1,4-thiazinane?
The InChIKey is AGYTXRVWNKITAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2S2/c1-19-21(18-27-13-15-30(3,4)16-14-27)17-25(20-5-11-24(29-2)12-6-20)28(19)23-9-7-22(26)8-10-23/h5-12,17H,13-16,18H2,1-4H3.
What are the key properties of 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-1,1-dimethyl-1,4-thiazinane?
4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-1,1-dimethyl-1,4-thiazinane has a molecular weight of 442.67 g/mol, XLogP of 6.19, 5 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-methylsulfanylphenyl)pyrrol-3-yl]methyl]-1,1-dimethyl-1,4-thiazinane is sourced from PubChem (CID 129159716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).