N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

C24H22FN5OS — CID 108810493

IUPACN-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)c1sc(-c2ccc(F)cc2)nc1C
InChIInChI=1S/C24H22FN5OS/c1-4-16-7-10-19(29-21-11-14(2)26-13-27-21)12-20(16)30-23(31)22-15(3)28-24(32-22)17-5-8-18(25)9-6-17/h5-13H,4H2,1-3H3,(H,30,31)(H,26,27,29)
InChIKeyDVPHTCSYTHCDIS-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.91
Rot. Bonds6

About N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 108810493) has the molecular formula C24H22FN5OS and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID108810493
Molecular FormulaC24H22FN5OS
Molecular Weight447.54 g/mol
Exact Mass447.15
IUPAC NameN-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)c1sc(-c2ccc(F)cc2)nc1C
InChIInChI=1S/C24H22FN5OS/c1-4-16-7-10-19(29-21-11-14(2)26-13-27-21)12-20(16)30-23(31)22-15(3)28-24(32-22)17-5-8-18(25)9-6-17/h5-13H,4H2,1-3H3,(H,30,31)(H,26,27,29)
InChIKeyDVPHTCSYTHCDIS-UHFFFAOYSA-N
XLogP5.91
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108771194
5-bromo-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]furan-2-carboxamide
CID 108771216
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108749311
N-(2-ethoxyphenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 9192368
methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate
CID 108749414
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
CID 108771190
N-[4-(carbamoylamino)phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 33153477
N-(4-chloro-2-pyridinyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788196
2-(4-fluorophenyl)-N-(4-iodo-2-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788184
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-benzoxazole-5-carboxamide
CID 108811736
N-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 27666998
N-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 99817225

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 108810493) is N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is CCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)c1sc(-c2ccc(F)cc2)nc1C.
What is the InChIKey of N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is DVPHTCSYTHCDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5OS/c1-4-16-7-10-19(29-21-11-14(2)26-13-27-21)12-20(16)30-23(31)22-15(3)28-24(32-22)17-5-8-18(25)9-6-17/h5-13H,4H2,1-3H3,(H,30,31)(H,26,27,29).
What are the key properties of N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 108810493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).