3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid

C17H20N2O4S — CID 147768536

IUPAC3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
SMILESCc1cnc(-c2cc(OCC3COCCN3C)cc(C(=O)O)c2)s1
InChIInChI=1S/C17H20N2O4S/c1-11-8-18-16(24-11)12-5-13(17(20)21)7-15(6-12)23-10-14-9-22-4-3-19(14)2/h5-8,14H,3-4,9-10H2,1-2H3,(H,20,21)
InChIKeyHFMBBTAMYFFULL-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.53
Rot. Bonds5

About 3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid

3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid (PubChem CID 147768536) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
PubChem CID147768536
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
SMILESCc1cnc(-c2cc(OCC3COCCN3C)cc(C(=O)O)c2)s1
InChIInChI=1S/C17H20N2O4S/c1-11-8-18-16(24-11)12-5-13(17(20)21)7-15(6-12)23-10-14-9-22-4-3-19(14)2/h5-8,14H,3-4,9-10H2,1-2H3,(H,20,21)
InChIKeyHFMBBTAMYFFULL-UHFFFAOYSA-N
XLogP2.53
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 121397417
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3R)-5-oxomorpholin-3-yl]methoxy]benzoic acid
CID 121397688
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid
CID 121397148
methyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate
CID 163216916
3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 121397430
2-[[(3S)-4-methylmorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 175701624
3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397183
2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 163216850
3-[(1-methylpiperidin-4-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 138683685
3-[(1-methylpiperidin-4-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397264
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-[[(3R)-oxolan-3-yl]methoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 146501360

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The IUPAC name of 3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid (CID 147768536) is 3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid.
What is the SMILES notation for 3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The canonical SMILES for 3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid is Cc1cnc(-c2cc(OCC3COCCN3C)cc(C(=O)O)c2)s1.
What is the InChIKey of 3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The InChIKey is HFMBBTAMYFFULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-11-8-18-16(24-11)12-5-13(17(20)21)7-15(6-12)23-10-14-9-22-4-3-19(14)2/h5-8,14H,3-4,9-10H2,1-2H3,(H,20,21).
What are the key properties of 3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid has a molecular weight of 348.42 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 147768536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).