2-[3-[5-(2-chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone

C26H22ClF2N5OS — CID 58236867

IUPAC2-[3-[5-(2-chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
SMILESCN1CCN(c2nc(-c3cccc(CC(=O)c4c(F)cccc4F)c3)c(-c3ccnc(Cl)n3)s2)CC1
InChIInChI=1S/C26H22ClF2N5OS/c1-33-10-12-34(13-11-33)26-32-23(24(36-26)20-8-9-30-25(27)31-20)17-5-2-4-16(14-17)15-21(35)22-18(28)6-3-7-19(22)29/h2-9,14H,10-13,15H2,1H3
InChIKeyCPAZFDIHVGBGAO-UHFFFAOYSA-N
MW526.01 g/mol
LogP5.38
Rot. Bonds6

About 2-[3-[5-(2-chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone

2-[3-[5-(2-chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone (PubChem CID 58236867) has the molecular formula C26H22ClF2N5OS and a molecular weight of 526.01 g/mol. Its IUPAC name is 2-[3-[5-(2-chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[3-[5-(2-chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
PubChem CID58236867
Molecular FormulaC26H22ClF2N5OS
Molecular Weight526.01 g/mol
Exact Mass525.12
IUPAC Name2-[3-[5-(2-chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
SMILESCN1CCN(c2nc(-c3cccc(CC(=O)c4c(F)cccc4F)c3)c(-c3ccnc(Cl)n3)s2)CC1
InChIInChI=1S/C26H22ClF2N5OS/c1-33-10-12-34(13-11-33)26-32-23(24(36-26)20-8-9-30-25(27)31-20)17-5-2-4-16(14-17)15-21(35)22-18(28)6-3-7-19(22)29/h2-9,14H,10-13,15H2,1H3
InChIKeyCPAZFDIHVGBGAO-UHFFFAOYSA-N
XLogP5.38
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.01
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[5-(2-chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyrimidin-5-ylamino)benzamide
CID 11590686
4-fluoro-N-methyl-N-(4-(pyrimidin-4-yl)thiazol-2-yl)benzamide
CID 16038338
N-(4-(3-ethyl-2-fluorophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 44442628
N-(4-(3-butyl-2-fluorophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 44442629
N-(4-(2-fluoro-3-isobutylphenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 44442630
N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)-5-methylthiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 44442716
N-(4-(4-fluoro-3-(trifluoromethyl)phenyl)-5-methylthiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 44442717
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130341785
N-[4-(2-Ethyl-4-m-tolyl-thiazol-5-yl)-pyridin-2-yl]-N-methyl-acetamide
CID 11611340
4-fluoro-N-(4-(6-(isopropyl(methyl)amino)pyrimidin-4-yl)thiazol-2-yl)-N-methylbenzamide
CID 45486778
2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzamide
CID 56663303
3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 76309866

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(2-chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
The IUPAC name of 2-[3-[5-(2-chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone (CID 58236867) is 2-[3-[5-(2-chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 2-[3-[5-(2-chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 2-[3-[5-(2-chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone is CN1CCN(c2nc(-c3cccc(CC(=O)c4c(F)cccc4F)c3)c(-c3ccnc(Cl)n3)s2)CC1.
What is the InChIKey of 2-[3-[5-(2-chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
The InChIKey is CPAZFDIHVGBGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N5OS/c1-33-10-12-34(13-11-33)26-32-23(24(36-26)20-8-9-30-25(27)31-20)17-5-2-4-16(14-17)15-21(35)22-18(28)6-3-7-19(22)29/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 2-[3-[5-(2-chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
2-[3-[5-(2-chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone has a molecular weight of 526.01 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(2-chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 58236867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).