N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide

C24H25F3N6O3S — CID 86295457

IUPACN-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2csc(C(F)(F)F)n2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C24H25F3N6O3S/c1-15-2-3-16(28-21(34)19-14-37-22(29-19)24(25,26)27)12-17(15)18-13-20(32-4-8-35-9-5-32)31-23(30-18)33-6-10-36-11-7-33/h2-3,12-14H,4-11H2,1H3,(H,28,34)
InChIKeyRVPQVKRCGLMTMT-UHFFFAOYSA-N
MW534.56 g/mol
LogP3.85
Rot. Bonds5

About N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide

N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide (PubChem CID 86295457) has the molecular formula C24H25F3N6O3S and a molecular weight of 534.56 g/mol. Its IUPAC name is N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
PubChem CID86295457
Molecular FormulaC24H25F3N6O3S
Molecular Weight534.56 g/mol
Exact Mass534.17
IUPAC NameN-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2csc(C(F)(F)F)n2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C24H25F3N6O3S/c1-15-2-3-16(28-21(34)19-14-37-22(29-19)24(25,26)27)12-17(15)18-13-20(32-4-8-35-9-5-32)31-23(30-18)33-6-10-36-11-7-33/h2-3,12-14H,4-11H2,1H3,(H,28,34)
InChIKeyRVPQVKRCGLMTMT-UHFFFAOYSA-N
XLogP3.85
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide (CID 86295457) is N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide is Cc1ccc(NC(=O)c2csc(C(F)(F)F)n2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RVPQVKRCGLMTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3S/c1-15-2-3-16(28-21(34)19-14-37-22(29-19)24(25,26)27)12-17(15)18-13-20(32-4-8-35-9-5-32)31-23(30-18)33-6-10-36-11-7-33/h2-3,12-14H,4-11H2,1H3,(H,28,34).
What are the key properties of N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 534.56 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86295457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).