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

C28H26F3N5O2S2 — CID 123621468

IUPACN-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2sc(C3CCN(C)CC3)nc2-c2cccc(NS(=O)c3cc(F)ccc3F)c2F)ccn1
InChIInChI=1S/C28H26F3N5O2S2/c1-16(37)33-24-14-18(8-11-32-24)27-26(34-28(39-27)17-9-12-36(2)13-10-17)20-4-3-5-22(25(20)31)35-40(38)23-15-19(29)6-7-21(23)30/h3-8,11,14-15,17,35H,9-10,12-13H2,1-2H3,(H,32,33,37)
InChIKeyQNEBGNBIOCBPRP-UHFFFAOYSA-N
MW585.68 g/mol
LogP6.19
Rot. Bonds7

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

N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide (PubChem CID 123621468) has the molecular formula C28H26F3N5O2S2 and a molecular weight of 585.68 g/mol. Its IUPAC name is N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
PubChem CID123621468
Molecular FormulaC28H26F3N5O2S2
Molecular Weight585.68 g/mol
Exact Mass585.15
IUPAC NameN-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2sc(C3CCN(C)CC3)nc2-c2cccc(NS(=O)c3cc(F)ccc3F)c2F)ccn1
InChIInChI=1S/C28H26F3N5O2S2/c1-16(37)33-24-14-18(8-11-32-24)27-26(34-28(39-27)17-9-12-36(2)13-10-17)20-4-3-5-22(25(20)31)35-40(38)23-15-19(29)6-7-21(23)30/h3-8,11,14-15,17,35H,9-10,12-13H2,1-2H3,(H,32,33,37)
InChIKeyQNEBGNBIOCBPRP-UHFFFAOYSA-N
XLogP6.19
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 56.19
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-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
CID 123943317
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
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
N-[4-[4-(3-chlorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide
CID 18446680
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-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 58345923
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-[3-[5-(2-chloro-4-pyridinyl)-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
CID 118543262
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
N-[3-[5-[2-amino-1-[5-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidin-2-yl]pyrimidin-1-ium-4-yl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 156748832
N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
CID 88945477

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide (CID 123621468) is N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(1-methylpiperidin-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-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2sc(C3CCN(C)CC3)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-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide?
The InChIKey is QNEBGNBIOCBPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2S2/c1-16(37)33-24-14-18(8-11-32-24)27-26(34-28(39-27)17-9-12-36(2)13-10-17)20-4-3-5-22(25(20)31)35-40(38)23-15-19(29)6-7-21(23)30/h3-8,11,14-15,17,35H,9-10,12-13H2,1-2H3,(H,32,33,37).
What are the key properties of N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide?
N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide has a molecular weight of 585.68 g/mol, XLogP of 6.19, 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-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 123621468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).