3-bromo-5-chloro-4-[1-(4-ethylphenyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridine-2-thione

C25H26BrClN2O3S2 — CID 56639602

IUPAC3-bromo-5-chloro-4-[1-(4-ethylphenyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridine-2-thione
SMILESCCc1ccc(N2CCC(Oc3c(Cl)cn(-c4ccc(S(C)(=O)=O)cc4)c(=S)c3Br)CC2)cc1
InChIInChI=1S/C25H26BrClN2O3S2/c1-3-17-4-6-18(7-5-17)28-14-12-20(13-15-28)32-24-22(27)16-29(25(33)23(24)26)19-8-10-21(11-9-19)34(2,30)31/h4-11,16,20H,3,12-15H2,1-2H3
InChIKeyVXNKDTFNXWITSN-UHFFFAOYSA-N
MW581.99 g/mol
LogP6.64
Rot. Bonds6

About 3-bromo-5-chloro-4-[1-(4-ethylphenyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridine-2-thione

3-bromo-5-chloro-4-[1-(4-ethylphenyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridine-2-thione (PubChem CID 56639602) has the molecular formula C25H26BrClN2O3S2 and a molecular weight of 581.99 g/mol. Its IUPAC name is 3-bromo-5-chloro-4-[1-(4-ethylphenyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridine-2-thione.

Molecular Properties

Compound Name3-bromo-5-chloro-4-[1-(4-ethylphenyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridine-2-thione
PubChem CID56639602
Molecular FormulaC25H26BrClN2O3S2
Molecular Weight581.99 g/mol
Exact Mass580.03
IUPAC Name3-bromo-5-chloro-4-[1-(4-ethylphenyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridine-2-thione
SMILESCCc1ccc(N2CCC(Oc3c(Cl)cn(-c4ccc(S(C)(=O)=O)cc4)c(=S)c3Br)CC2)cc1
InChIInChI=1S/C25H26BrClN2O3S2/c1-3-17-4-6-18(7-5-17)28-14-12-20(13-15-28)32-24-22(27)16-29(25(33)23(24)26)19-8-10-21(11-9-19)34(2,30)31/h4-11,16,20H,3,12-15H2,1-2H3
InChIKeyVXNKDTFNXWITSN-UHFFFAOYSA-N
XLogP6.64
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.99
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-4-[1-(4-ethylphenyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridine-2-thione?
The IUPAC name of 3-bromo-5-chloro-4-[1-(4-ethylphenyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridine-2-thione (CID 56639602) is 3-bromo-5-chloro-4-[1-(4-ethylphenyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridine-2-thione.
What is the SMILES notation for 3-bromo-5-chloro-4-[1-(4-ethylphenyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridine-2-thione?
The canonical SMILES for 3-bromo-5-chloro-4-[1-(4-ethylphenyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridine-2-thione is CCc1ccc(N2CCC(Oc3c(Cl)cn(-c4ccc(S(C)(=O)=O)cc4)c(=S)c3Br)CC2)cc1.
What is the InChIKey of 3-bromo-5-chloro-4-[1-(4-ethylphenyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridine-2-thione?
The InChIKey is VXNKDTFNXWITSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClN2O3S2/c1-3-17-4-6-18(7-5-17)28-14-12-20(13-15-28)32-24-22(27)16-29(25(33)23(24)26)19-8-10-21(11-9-19)34(2,30)31/h4-11,16,20H,3,12-15H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-4-[1-(4-ethylphenyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridine-2-thione?
3-bromo-5-chloro-4-[1-(4-ethylphenyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridine-2-thione has a molecular weight of 581.99 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-4-[1-(4-ethylphenyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridine-2-thione is sourced from PubChem (CID 56639602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).