3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide

C21H19F3N4O3S — CID 121397360

IUPAC3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
SMILESCc1cnc(-c2cc(O[C@@H]3CCOC3)cc(C(=O)NCc3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C21H19F3N4O3S/c1-12-7-26-19(32-12)15-4-14(5-17(6-15)31-16-2-3-30-11-16)18(29)25-8-13-9-27-20(28-10-13)21(22,23)24/h4-7,9-10,16H,2-3,8,11H2,1H3,(H,25,29)/t16-/m1/s1
InChIKeyMLKRPMMAEMGGNI-MRXNPFEDSA-N
MW464.47 g/mol
LogP4.03
Rot. Bonds6

About 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide

3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide (PubChem CID 121397360) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
PubChem CID121397360
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC Name3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
SMILESCc1cnc(-c2cc(O[C@@H]3CCOC3)cc(C(=O)NCc3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C21H19F3N4O3S/c1-12-7-26-19(32-12)15-4-14(5-17(6-15)31-16-2-3-30-11-16)18(29)25-8-13-9-27-20(28-10-13)21(22,23)24/h4-7,9-10,16H,2-3,8,11H2,1H3,(H,25,29)/t16-/m1/s1
InChIKeyMLKRPMMAEMGGNI-MRXNPFEDSA-N
XLogP4.03
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-[3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxyphenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
CID 163679078
3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 146501376
3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 145096560
N-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzamide
CID 121397341
3-[(3S)-oxolan-3-yl]oxy-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 134327894
N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide
CID 121397288
3-(5-cyclobutyl-1,3-thiazol-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxolan-3-yloxy)benzamide
CID 148828723
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 146501360
N-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide
CID 121397669
N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]benzamide
CID 121397127
3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 134327862
3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397314

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide (CID 121397360) is 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide.
What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide is Cc1cnc(-c2cc(O[C@@H]3CCOC3)cc(C(=O)NCc3cnc(C(F)(F)F)nc3)c2)s1.
What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
The InChIKey is MLKRPMMAEMGGNI-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c1-12-7-26-19(32-12)15-4-14(5-17(6-15)31-16-2-3-30-11-16)18(29)25-8-13-9-27-20(28-10-13)21(22,23)24/h4-7,9-10,16H,2-3,8,11H2,1H3,(H,25,29)/t16-/m1/s1.
What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide has a molecular weight of 464.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide is sourced from PubChem (CID 121397360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).