1-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-5-pyridin-4-yl-1,3-thiazol-2-yl]piperidin-4-one

C26H19F4N3O3S2 — CID 159726354

IUPAC1-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-5-pyridin-4-yl-1,3-thiazol-2-yl]piperidin-4-one
SMILESO=C1CCN(c2nc(-c3c(F)ccc(CS(=O)(=O)c4cc(F)ccc4F)c3F)c(-c3ccncc3)s2)CC1
InChIInChI=1S/C26H19F4N3O3S2/c27-17-2-4-19(28)21(13-17)38(35,36)14-16-1-3-20(29)22(23(16)30)24-25(15-5-9-31-10-6-15)37-26(32-24)33-11-7-18(34)8-12-33/h1-6,9-10,13H,7-8,11-12,14H2
InChIKeyNARJHHJBLHNMPW-UHFFFAOYSA-N
MW561.58 g/mol
LogP5.57
Rot. Bonds6

About 1-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-5-pyridin-4-yl-1,3-thiazol-2-yl]piperidin-4-one

1-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-5-pyridin-4-yl-1,3-thiazol-2-yl]piperidin-4-one (PubChem CID 159726354) has the molecular formula C26H19F4N3O3S2 and a molecular weight of 561.58 g/mol. Its IUPAC name is 1-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-5-pyridin-4-yl-1,3-thiazol-2-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-5-pyridin-4-yl-1,3-thiazol-2-yl]piperidin-4-one
PubChem CID159726354
Molecular FormulaC26H19F4N3O3S2
Molecular Weight561.58 g/mol
Exact Mass561.08
IUPAC Name1-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-5-pyridin-4-yl-1,3-thiazol-2-yl]piperidin-4-one
SMILESO=C1CCN(c2nc(-c3c(F)ccc(CS(=O)(=O)c4cc(F)ccc4F)c3F)c(-c3ccncc3)s2)CC1
InChIInChI=1S/C26H19F4N3O3S2/c27-17-2-4-19(28)21(13-17)38(35,36)14-16-1-3-20(29)22(23(16)30)24-25(15-5-9-31-10-6-15)37-26(32-24)33-11-7-18(34)8-12-33/h1-6,9-10,13H,7-8,11-12,14H2
InChIKeyNARJHHJBLHNMPW-UHFFFAOYSA-N
XLogP5.57
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine
CID 58345876
N-[3-[2-(cyclohexylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
CID 86704195
4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine
CID 159488926
6-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-3-methyl-2H-indazole
CID 167662415
1-(2,5-difluorophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 17461113
N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 44622209
N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]acetamide
CID 53341262
[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-pyridinyl]methanamine
CID 64698646
5-(2-chloropyrimidin-4-yl)-2-cyclohexyl-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazole
CID 58345931
methyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate
CID 67377569
5-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
CID 126797435
2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 118543697

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-5-pyridin-4-yl-1,3-thiazol-2-yl]piperidin-4-one?
The IUPAC name of 1-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-5-pyridin-4-yl-1,3-thiazol-2-yl]piperidin-4-one (CID 159726354) is 1-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-5-pyridin-4-yl-1,3-thiazol-2-yl]piperidin-4-one.
What is the SMILES notation for 1-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-5-pyridin-4-yl-1,3-thiazol-2-yl]piperidin-4-one?
The canonical SMILES for 1-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-5-pyridin-4-yl-1,3-thiazol-2-yl]piperidin-4-one is O=C1CCN(c2nc(-c3c(F)ccc(CS(=O)(=O)c4cc(F)ccc4F)c3F)c(-c3ccncc3)s2)CC1.
What is the InChIKey of 1-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-5-pyridin-4-yl-1,3-thiazol-2-yl]piperidin-4-one?
The InChIKey is NARJHHJBLHNMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N3O3S2/c27-17-2-4-19(28)21(13-17)38(35,36)14-16-1-3-20(29)22(23(16)30)24-25(15-5-9-31-10-6-15)37-26(32-24)33-11-7-18(34)8-12-33/h1-6,9-10,13H,7-8,11-12,14H2.
What are the key properties of 1-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-5-pyridin-4-yl-1,3-thiazol-2-yl]piperidin-4-one?
1-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-5-pyridin-4-yl-1,3-thiazol-2-yl]piperidin-4-one has a molecular weight of 561.58 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-5-pyridin-4-yl-1,3-thiazol-2-yl]piperidin-4-one is sourced from PubChem (CID 159726354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).