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

C23H22F3N5O4S — CID 121397173

IUPAC3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-5-oxomorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC[C@@H]3CNC(=O)CO3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C23H22F3N5O4S/c1-12-6-28-21(36-12)15-3-14(4-17(5-15)34-10-18-9-27-19(32)11-35-18)20(33)31-13(2)16-7-29-22(30-8-16)23(24,25)26/h3-8,13,18H,9-11H2,1-2H3,(H,27,32)(H,31,33)/t13-,18+/m1/s1
InChIKeySQKDWNUUISQXQF-ACJLOTCBSA-N
MW521.52 g/mol
LogP3.31
Rot. Bonds7

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

3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-5-oxomorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 121397173) has the molecular formula C23H22F3N5O4S and a molecular weight of 521.52 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-5-oxomorpholin-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)-5-oxomorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID121397173
Molecular FormulaC23H22F3N5O4S
Molecular Weight521.52 g/mol
Exact Mass521.13
IUPAC Name3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-5-oxomorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC[C@@H]3CNC(=O)CO3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C23H22F3N5O4S/c1-12-6-28-21(36-12)15-3-14(4-17(5-15)34-10-18-9-27-19(32)11-35-18)20(33)31-13(2)16-7-29-22(30-8-16)23(24,25)26/h3-8,13,18H,9-11H2,1-2H3,(H,27,32)(H,31,33)/t13-,18+/m1/s1
InChIKeySQKDWNUUISQXQF-ACJLOTCBSA-N
XLogP3.31
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

Eliapixant
CID 121397587
Filapixant
CID 121397607
US10174016, Example 98
CID 121397231
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,3-thiazol-5-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58525388
US10174016, Example 263
CID 121397122
US10174016, Example 159
CID 121397126
US10174016, Example 181
CID 121397128
US10174016, Example 215
CID 121397133
US10174016, Example 58
CID 121397134
US10174016, Example 226
CID 121397135
US10174016, Example 341
CID 121397140
US10174016, Example 377
CID 121397144

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-5-oxomorpholin-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)-5-oxomorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 121397173) is 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-5-oxomorpholin-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)-5-oxomorpholin-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)-5-oxomorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(OC[C@@H]3CNC(=O)CO3)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)-5-oxomorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is SQKDWNUUISQXQF-ACJLOTCBSA-N. The full InChI is InChI=1S/C23H22F3N5O4S/c1-12-6-28-21(36-12)15-3-14(4-17(5-15)34-10-18-9-27-19(32)11-35-18)20(33)31-13(2)16-7-29-22(30-8-16)23(24,25)26/h3-8,13,18H,9-11H2,1-2H3,(H,27,32)(H,31,33)/t13-,18+/m1/s1.
What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-5-oxomorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-5-oxomorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 521.52 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-5-oxomorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 121397173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).