N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide

C27H23F3N4O3S2 — CID 123943317

IUPACN-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2sc(C3CCOCC3)nc2-c2cccc(NS(=O)c3cc(F)ccc3F)c2F)ccn1
InChIInChI=1S/C27H23F3N4O3S2/c1-15(35)32-23-13-17(7-10-31-23)26-25(33-27(38-26)16-8-11-37-12-9-16)19-3-2-4-21(24(19)30)34-39(36)22-14-18(28)5-6-20(22)29/h2-7,10,13-14,16,34H,8-9,11-12H2,1H3,(H,31,32,35)
InChIKeyKVLGFZVHMHIAAD-UHFFFAOYSA-N
MW572.63 g/mol
LogP6.28
Rot. Bonds7

About N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide

N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide (PubChem CID 123943317) has the molecular formula C27H23F3N4O3S2 and a molecular weight of 572.63 g/mol. Its IUPAC name is N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
PubChem CID123943317
Molecular FormulaC27H23F3N4O3S2
Molecular Weight572.63 g/mol
Exact Mass572.12
IUPAC NameN-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2sc(C3CCOCC3)nc2-c2cccc(NS(=O)c3cc(F)ccc3F)c2F)ccn1
InChIInChI=1S/C27H23F3N4O3S2/c1-15(35)32-23-13-17(7-10-31-23)26-25(33-27(38-26)16-8-11-37-12-9-16)19-3-2-4-21(24(19)30)34-39(36)22-14-18(28)5-6-20(22)29/h2-7,10,13-14,16,34H,8-9,11-12H2,1H3,(H,31,32,35)
InChIKeyKVLGFZVHMHIAAD-UHFFFAOYSA-N
XLogP6.28
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
CID 123621468
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
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
2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
CID 163607669
N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide
CID 143891512
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
N-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide
CID 143891595
2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 118543697
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
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
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-[4-[4-(3-chlorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide
CID 18446680

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide (CID 123943317) is N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2sc(C3CCOCC3)nc2-c2cccc(NS(=O)c3cc(F)ccc3F)c2F)ccn1.
What is the InChIKey of N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide?
The InChIKey is KVLGFZVHMHIAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3S2/c1-15(35)32-23-13-17(7-10-31-23)26-25(33-27(38-26)16-8-11-37-12-9-16)19-3-2-4-21(24(19)30)34-39(36)22-14-18(28)5-6-20(22)29/h2-7,10,13-14,16,34H,8-9,11-12H2,1H3,(H,31,32,35).
What are the key properties of N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide?
N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide has a molecular weight of 572.63 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 123943317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).