5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one

C24H26F2N4O2S — CID 54579119

IUPAC5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESCC(=O)N1CCN(Cc2ccc(C)c(-c3ccc4c(n3)sc(=O)n4CC3CC3(F)F)c2)CC1
InChIInChI=1S/C24H26F2N4O2S/c1-15-3-4-17(13-28-7-9-29(10-8-28)16(2)31)11-19(15)20-5-6-21-22(27-20)33-23(32)30(21)14-18-12-24(18,25)26/h3-6,11,18H,7-10,12-14H2,1-2H3
InChIKeyTYSZNWRSVQRAMN-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.75
Rot. Bonds5

About 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one

5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one (PubChem CID 54579119) has the molecular formula C24H26F2N4O2S and a molecular weight of 472.56 g/mol. Its IUPAC name is 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one.

Molecular Properties

Compound Name5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
PubChem CID54579119
Molecular FormulaC24H26F2N4O2S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESCC(=O)N1CCN(Cc2ccc(C)c(-c3ccc4c(n3)sc(=O)n4CC3CC3(F)F)c2)CC1
InChIInChI=1S/C24H26F2N4O2S/c1-15-3-4-17(13-28-7-9-29(10-8-28)16(2)31)11-19(15)20-5-6-21-22(27-20)33-23(32)30(21)14-18-12-24(18,25)26/h3-6,11,18H,7-10,12-14H2,1-2H3
InChIKeyTYSZNWRSVQRAMN-UHFFFAOYSA-N
XLogP3.75
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 67412146
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine
CID 118040781
7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane
CID 118040846
1-[4-[[3-fluoro-4-(2-fluoro-6-methylpyrimidin-4-yl)phenyl]methyl]piperazin-1-yl]ethanone
CID 154703939
1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 175453209
1-[4-[(6-hydroxynaphthalen-2-yl)methyl]piperazin-1-yl]ethanone
CID 123847474
1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone
CID 166375113
1-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]ethanone
CID 30981259
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone
CID 56884222
3-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 167010823

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The IUPAC name of 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one (CID 54579119) is 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one.
What is the SMILES notation for 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The canonical SMILES for 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one is CC(=O)N1CCN(Cc2ccc(C)c(-c3ccc4c(n3)sc(=O)n4CC3CC3(F)F)c2)CC1.
What is the InChIKey of 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The InChIKey is TYSZNWRSVQRAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2S/c1-15-3-4-17(13-28-7-9-29(10-8-28)16(2)31)11-19(15)20-5-6-21-22(27-20)33-23(32)30(21)14-18-12-24(18,25)26/h3-6,11,18H,7-10,12-14H2,1-2H3.
What are the key properties of 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one has a molecular weight of 472.56 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one is sourced from PubChem (CID 54579119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).