3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzamide

C25H24FN3O4S — CID 66681024

IUPAC3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Oc2cc(O[C@@H](C)COC)cc(-c3ccc(-c4nccs4)[nH]3)c2)c(F)c1
InChIInChI=1S/C25H24FN3O4S/c1-15(14-31-3)32-18-10-17(21-5-6-22(29-21)25-28-8-9-34-25)11-19(13-18)33-23-7-4-16(12-20(23)26)24(30)27-2/h4-13,15,29H,14H2,1-3H3,(H,27,30)/t15-/m0/s1
InChIKeyRTWGTZKFWWOUFQ-HNNXBMFYSA-N
MW481.55 g/mol
LogP5.51
Rot. Bonds9

About 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzamide

3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzamide (PubChem CID 66681024) has the molecular formula C25H24FN3O4S and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzamide
PubChem CID66681024
Molecular FormulaC25H24FN3O4S
Molecular Weight481.55 g/mol
Exact Mass481.15
IUPAC Name3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Oc2cc(O[C@@H](C)COC)cc(-c3ccc(-c4nccs4)[nH]3)c2)c(F)c1
InChIInChI=1S/C25H24FN3O4S/c1-15(14-31-3)32-18-10-17(21-5-6-22(29-21)25-28-8-9-34-25)11-19(13-18)33-23-7-4-16(12-20(23)26)24(30)27-2/h4-13,15,29H,14H2,1-3H3,(H,27,30)/t15-/m0/s1
InChIKeyRTWGTZKFWWOUFQ-HNNXBMFYSA-N
XLogP5.51
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzamide?
The IUPAC name of 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzamide (CID 66681024) is 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzamide.
What is the SMILES notation for 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzamide?
The canonical SMILES for 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzamide is CNC(=O)c1ccc(Oc2cc(O[C@@H](C)COC)cc(-c3ccc(-c4nccs4)[nH]3)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzamide?
The InChIKey is RTWGTZKFWWOUFQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24FN3O4S/c1-15(14-31-3)32-18-10-17(21-5-6-22(29-21)25-28-8-9-34-25)11-19(13-18)33-23-7-4-16(12-20(23)26)24(30)27-2/h4-13,15,29H,14H2,1-3H3,(H,27,30)/t15-/m0/s1.
What are the key properties of 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzamide?
3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzamide has a molecular weight of 481.55 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzamide is sourced from PubChem (CID 66681024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).