4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole

C26H22F2N2O3S2 — CID 148845927

IUPAC4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole
SMILESO=S(=O)(Cc1cccc(-c2nc(C3CCOCC3)sc2-c2ccncc2)c1)c1c(F)cccc1F
InChIInChI=1S/C26H22F2N2O3S2/c27-21-5-2-6-22(28)25(21)35(31,32)16-17-3-1-4-20(15-17)23-24(18-7-11-29-12-8-18)34-26(30-23)19-9-13-33-14-10-19/h1-8,11-12,15,19H,9-10,13-14,16H2
InChIKeyOWLSDGHHGDMQJX-UHFFFAOYSA-N
MW512.60 g/mol
LogP6.02
Rot. Bonds6

About 4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole

4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole (PubChem CID 148845927) has the molecular formula C26H22F2N2O3S2 and a molecular weight of 512.60 g/mol. Its IUPAC name is 4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole
PubChem CID148845927
Molecular FormulaC26H22F2N2O3S2
Molecular Weight512.60 g/mol
Exact Mass512.10
IUPAC Name4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole
SMILESO=S(=O)(Cc1cccc(-c2nc(C3CCOCC3)sc2-c2ccncc2)c1)c1c(F)cccc1F
InChIInChI=1S/C26H22F2N2O3S2/c27-21-5-2-6-22(28)25(21)35(31,32)16-17-3-1-4-20(15-17)23-24(18-7-11-29-12-8-18)34-26(30-23)19-9-13-33-14-10-19/h1-8,11-12,15,19H,9-10,13-14,16H2
InChIKeyOWLSDGHHGDMQJX-UHFFFAOYSA-N
XLogP6.02
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 118543697
2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide
CID 140622934
2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole
CID 141341183
N-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
CID 118543265
2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide
CID 118543258
2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
CID 123647838
2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 118543700
3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241548
2-cyclopropyl-4-(2,6-difluorophenyl)-1,3-thiazol-5-amine
CID 62077011
N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
CID 123943317
4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine
CID 159488926
N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
CID 67193324

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole?
The IUPAC name of 4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole (CID 148845927) is 4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole.
What is the SMILES notation for 4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole?
The canonical SMILES for 4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole is O=S(=O)(Cc1cccc(-c2nc(C3CCOCC3)sc2-c2ccncc2)c1)c1c(F)cccc1F.
What is the InChIKey of 4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole?
The InChIKey is OWLSDGHHGDMQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O3S2/c27-21-5-2-6-22(28)25(21)35(31,32)16-17-3-1-4-20(15-17)23-24(18-7-11-29-12-8-18)34-26(30-23)19-9-13-33-14-10-19/h1-8,11-12,15,19H,9-10,13-14,16H2.
What are the key properties of 4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole?
4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole has a molecular weight of 512.60 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole is sourced from PubChem (CID 148845927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).