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

C23H23F3N4O3S — CID 121397134

IUPAC3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC[C@@H]3CCCO3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C23H23F3N4O3S/c1-13-9-27-21(34-13)16-6-15(7-19(8-16)33-12-18-4-3-5-32-18)20(31)30-14(2)17-10-28-22(29-11-17)23(24,25)26/h6-11,14,18H,3-5,12H2,1-2H3,(H,30,31)/t14-,18+/m1/s1
InChIKeyMXZPUDRHAAYJOR-KDOFPFPSSA-N
MW492.52 g/mol
LogP4.98
Rot. Bonds7

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

3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 121397134) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID121397134
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Name3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC[C@@H]3CCCO3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C23H23F3N4O3S/c1-13-9-27-21(34-13)16-6-15(7-19(8-16)33-12-18-4-3-5-32-18)20(31)30-14(2)17-10-28-22(29-11-17)23(24,25)26/h6-11,14,18H,3-5,12H2,1-2H3,(H,30,31)/t14-,18+/m1/s1
InChIKeyMXZPUDRHAAYJOR-KDOFPFPSSA-N
XLogP4.98
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 121397134) is 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(OC[C@@H]3CCCO3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1.
What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is MXZPUDRHAAYJOR-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-13-9-27-21(34-13)16-6-15(7-19(8-16)33-12-18-4-3-5-32-18)20(31)30-14(2)17-10-28-22(29-11-17)23(24,25)26/h6-11,14,18H,3-5,12H2,1-2H3,(H,30,31)/t14-,18+/m1/s1.
What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 492.52 g/mol, XLogP of 4.98, 7 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-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 121397134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).