3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C25H28F3N5O3S — CID 121397144

IUPAC3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCCc1cnc(-c2cc(OC[C@H]3CN(C)CCO3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C25H28F3N5O3S/c1-4-21-12-29-23(37-21)17-7-16(8-19(9-17)36-14-20-13-33(3)5-6-35-20)22(34)32-15(2)18-10-30-24(31-11-18)25(26,27)28/h7-12,15,20H,4-6,13-14H2,1-3H3,(H,32,34)/t15-,20-/m1/s1
InChIKeyPEGAFCGSQABLTK-FOIQADDNSA-N
MW535.59 g/mol
LogP4.38
Rot. Bonds8

About 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 121397144) has the molecular formula C25H28F3N5O3S and a molecular weight of 535.59 g/mol. Its IUPAC name is 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID121397144
Molecular FormulaC25H28F3N5O3S
Molecular Weight535.59 g/mol
Exact Mass535.19
IUPAC Name3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCCc1cnc(-c2cc(OC[C@H]3CN(C)CCO3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C25H28F3N5O3S/c1-4-21-12-29-23(37-21)17-7-16(8-19(9-17)36-14-20-13-33(3)5-6-35-20)22(34)32-15(2)18-10-30-24(31-11-18)25(26,27)28/h7-12,15,20H,4-6,13-14H2,1-3H3,(H,32,34)/t15-,20-/m1/s1
InChIKeyPEGAFCGSQABLTK-FOIQADDNSA-N
XLogP4.38
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 121397144) is 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is CCc1cnc(-c2cc(OC[C@H]3CN(C)CCO3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1.
What is the InChIKey of 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is PEGAFCGSQABLTK-FOIQADDNSA-N. The full InChI is InChI=1S/C25H28F3N5O3S/c1-4-21-12-29-23(37-21)17-7-16(8-19(9-17)36-14-20-13-33(3)5-6-35-20)22(34)32-15(2)18-10-30-24(31-11-18)25(26,27)28/h7-12,15,20H,4-6,13-14H2,1-3H3,(H,32,34)/t15-,20-/m1/s1.
What are the key properties of 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 535.59 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 121397144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).