2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole

C23H22Br2F2N2O5S2 — CID 87466584

IUPAC2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole
SMILESCOc1cc(-c2csc(N3CCC(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C23H22Br2F2N2O5S2/c1-32-17-8-12(9-18(33-2)21(17)34-3)16-11-35-23(28-16)29-6-4-13(5-7-29)36(30,31)22-19(25)15(26)10-14(24)20(22)27/h8-11,13H,4-7H2,1-3H3
InChIKeyLZKMHXGWVWNYOA-UHFFFAOYSA-N
MW668.38 g/mol
LogP6.08
Rot. Bonds7

About 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole

2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole (PubChem CID 87466584) has the molecular formula C23H22Br2F2N2O5S2 and a molecular weight of 668.38 g/mol. Its IUPAC name is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole
PubChem CID87466584
Molecular FormulaC23H22Br2F2N2O5S2
Molecular Weight668.38 g/mol
Exact Mass665.93
IUPAC Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole
SMILESCOc1cc(-c2csc(N3CCC(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C23H22Br2F2N2O5S2/c1-32-17-8-12(9-18(33-2)21(17)34-3)16-11-35-23(28-16)29-6-4-13(5-7-29)36(30,31)22-19(25)15(26)10-14(24)20(22)27/h8-11,13H,4-7H2,1-3H3
InChIKeyLZKMHXGWVWNYOA-UHFFFAOYSA-N
XLogP6.08
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.38
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole 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 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole (CID 87466584) is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole is COc1cc(-c2csc(N3CCC(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc(OC)c1OC.
What is the InChIKey of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole?
The InChIKey is LZKMHXGWVWNYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Br2F2N2O5S2/c1-32-17-8-12(9-18(33-2)21(17)34-3)16-11-35-23(28-16)29-6-4-13(5-7-29)36(30,31)22-19(25)15(26)10-14(24)20(22)27/h8-11,13H,4-7H2,1-3H3.
What are the key properties of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole?
2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole has a molecular weight of 668.38 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 87466584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).