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

C24H24Br2F2N2O5S2 — CID 87466831

IUPAC2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole
SMILESCOc1cc(Cc2csc(N3CCC(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C24H24Br2F2N2O5S2/c1-33-18-9-13(10-19(34-2)22(18)35-3)8-14-12-36-24(29-14)30-6-4-15(5-7-30)37(31,32)23-20(26)17(27)11-16(25)21(23)28/h9-12,15H,4-8H2,1-3H3
InChIKeyLKVOXDVFEDJPRR-UHFFFAOYSA-N
MW682.40 g/mol
LogP6.01
Rot. Bonds8

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

2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole (PubChem CID 87466831) has the molecular formula C24H24Br2F2N2O5S2 and a molecular weight of 682.40 g/mol. Its IUPAC name is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole
PubChem CID87466831
Molecular FormulaC24H24Br2F2N2O5S2
Molecular Weight682.40 g/mol
Exact Mass679.95
IUPAC Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole
SMILESCOc1cc(Cc2csc(N3CCC(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C24H24Br2F2N2O5S2/c1-33-18-9-13(10-19(34-2)22(18)35-3)8-14-12-36-24(29-14)30-6-4-15(5-7-30)37(31,32)23-20(26)17(27)11-16(25)21(23)28/h9-12,15H,4-8H2,1-3H3
InChIKeyLKVOXDVFEDJPRR-UHFFFAOYSA-N
XLogP6.01
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.40
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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)methyl]-1,3-thiazole?
The IUPAC name of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole (CID 87466831) is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)methyl]-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)methyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole is COc1cc(Cc2csc(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)methyl]-1,3-thiazole?
The InChIKey is LKVOXDVFEDJPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Br2F2N2O5S2/c1-33-18-9-13(10-19(34-2)22(18)35-3)8-14-12-36-24(29-14)30-6-4-15(5-7-30)37(31,32)23-20(26)17(27)11-16(25)21(23)28/h9-12,15H,4-8H2,1-3H3.
What are the key properties of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole?
2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole has a molecular weight of 682.40 g/mol, XLogP of 6.01, 8 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)methyl]-1,3-thiazole is sourced from PubChem (CID 87466831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).