N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-bis(fluoromethyl)benzamide

C31H23F2N7O2S — CID 123337892

IUPACN-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-bis(fluoromethyl)benzamide
SMILESNc1nc(-c2cccc(NC(=O)c3cc(CF)ccc3CF)c2)c(-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)s1
InChIInChI=1S/C31H23F2N7O2S/c32-14-18-7-8-21(15-33)24(11-18)29(41)37-22-5-2-4-20(13-22)27-28(43-30(34)40-27)25-9-10-36-31(39-25)38-23-6-1-3-19(12-23)26-16-35-17-42-26/h1-13,16-17H,14-15H2,(H2,34,40)(H,37,41)(H,36,38,39)
InChIKeyBWZSRKVIDNEJLN-UHFFFAOYSA-N
MW595.64 g/mol
LogP7.44
Rot. Bonds9

About N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-bis(fluoromethyl)benzamide

N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-bis(fluoromethyl)benzamide (PubChem CID 123337892) has the molecular formula C31H23F2N7O2S and a molecular weight of 595.64 g/mol. Its IUPAC name is N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-bis(fluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-bis(fluoromethyl)benzamide
PubChem CID123337892
Molecular FormulaC31H23F2N7O2S
Molecular Weight595.64 g/mol
Exact Mass595.16
IUPAC NameN-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-bis(fluoromethyl)benzamide
SMILESNc1nc(-c2cccc(NC(=O)c3cc(CF)ccc3CF)c2)c(-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)s1
InChIInChI=1S/C31H23F2N7O2S/c32-14-18-7-8-21(15-33)24(11-18)29(41)37-22-5-2-4-20(13-22)27-28(43-30(34)40-27)25-9-10-36-31(39-25)38-23-6-1-3-19(12-23)26-16-35-17-42-26/h1-13,16-17H,14-15H2,(H2,34,40)(H,37,41)(H,36,38,39)
InChIKeyBWZSRKVIDNEJLN-UHFFFAOYSA-N
XLogP7.44
TPSA131.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-bis(fluoromethyl)benzamide 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-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide
CID 56600748
2,6-difluoro-N-(4-methyl-5-(2-methyl-5-(oxazol-2-yl)phenyl)thiazol-2-yl)benzamide
CID 24765025
2,6-Difluoro-N-(4-(oxazol-5-yl)-5-(3-(trifluoromethyl)phenyl)thiazol-2-yl)benzamide
CID 24765582
4-methyl-N-[3-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 51030715
N-((S)-2-amino-3-(4-(trifluoromethyl)phenyl)propyl)-5-(isoquinolin-6-yl)-4-(oxazol-5-yl)thiazol-2-amine
CID 57634033
tert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 57634163
(2S)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
CID 57931106
2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide
CID 58164707
2,6-difluoro-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide
CID 58164896
2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide
CID 58236680
2-[3-[2-Amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
CID 58236764
N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
CID 58236772

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-bis(fluoromethyl)benzamide?
The IUPAC name of N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-bis(fluoromethyl)benzamide (CID 123337892) is N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-bis(fluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-bis(fluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-bis(fluoromethyl)benzamide is Nc1nc(-c2cccc(NC(=O)c3cc(CF)ccc3CF)c2)c(-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)s1.
What is the InChIKey of N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-bis(fluoromethyl)benzamide?
The InChIKey is BWZSRKVIDNEJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N7O2S/c32-14-18-7-8-21(15-33)24(11-18)29(41)37-22-5-2-4-20(13-22)27-28(43-30(34)40-27)25-9-10-36-31(39-25)38-23-6-1-3-19(12-23)26-16-35-17-42-26/h1-13,16-17H,14-15H2,(H2,34,40)(H,37,41)(H,36,38,39).
What are the key properties of N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-bis(fluoromethyl)benzamide?
N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-bis(fluoromethyl)benzamide has a molecular weight of 595.64 g/mol, XLogP of 7.44, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-bis(fluoromethyl)benzamide is sourced from PubChem (CID 123337892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).