N-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide

C24H26ClFN2O2S — CID 121364819

IUPACN-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide
SMILESCC(C(=O)NCc1sc(C(C)(C)C)nc1-c1cccc(Cl)c1)c1ccc(CO)c(F)c1
InChIInChI=1S/C24H26ClFN2O2S/c1-14(15-8-9-17(13-29)19(26)11-15)22(30)27-12-20-21(16-6-5-7-18(25)10-16)28-23(31-20)24(2,3)4/h5-11,14,29H,12-13H2,1-4H3,(H,27,30)
InChIKeyGAGSLYFNELCUFI-UHFFFAOYSA-N
MW461.00 g/mol
LogP5.81
Rot. Bonds6

About N-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide

N-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide (PubChem CID 121364819) has the molecular formula C24H26ClFN2O2S and a molecular weight of 461.00 g/mol. Its IUPAC name is N-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide
PubChem CID121364819
Molecular FormulaC24H26ClFN2O2S
Molecular Weight461.00 g/mol
Exact Mass460.14
IUPAC NameN-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide
SMILESCC(C(=O)NCc1sc(C(C)(C)C)nc1-c1cccc(Cl)c1)c1ccc(CO)c(F)c1
InChIInChI=1S/C24H26ClFN2O2S/c1-14(15-8-9-17(13-29)19(26)11-15)22(30)27-12-20-21(16-6-5-7-18(25)10-16)28-23(31-20)24(2,3)4/h5-11,14,29H,12-13H2,1-4H3,(H,27,30)
InChIKeyGAGSLYFNELCUFI-UHFFFAOYSA-N
XLogP5.81
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.00
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methylurea
CID 142737984
N-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide
CID 121364821
1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea
CID 121364850
1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea
CID 121364835
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide
CID 70817048
(2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 141362179
methyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 121364830
(2R)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 89455477
(2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 89455585
2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 70816411
2-[4-(3-chlorophenyl)-3-fluorophenyl]propanoic acid
CID 11572691
N-(2-aminoethyl)-2-(3-chlorophenyl)propanamide;hydrochloride
CID 119385148

Frequently Asked Questions

What is the IUPAC name of N-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide?
The IUPAC name of N-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide (CID 121364819) is N-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide.
What is the SMILES notation for N-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide?
The canonical SMILES for N-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide is CC(C(=O)NCc1sc(C(C)(C)C)nc1-c1cccc(Cl)c1)c1ccc(CO)c(F)c1.
What is the InChIKey of N-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide?
The InChIKey is GAGSLYFNELCUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O2S/c1-14(15-8-9-17(13-29)19(26)11-15)22(30)27-12-20-21(16-6-5-7-18(25)10-16)28-23(31-20)24(2,3)4/h5-11,14,29H,12-13H2,1-4H3,(H,27,30).
What are the key properties of N-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide?
N-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide has a molecular weight of 461.00 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide is sourced from PubChem (CID 121364819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).