N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine
C35H33FN6O8S3 — CID 157320410
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ncc(Oc3ccc(F)nc3)s2)c1.Cc1ccc(Oc2cnc(N)s2)cn1
InChIInChI=1S/C26H24FN3O7S2.C9H9N3OS/c1-16(15-34-2)35-20-10-17(11-21(12-20)36-18-4-7-22(8-5-18)39(3,32)33)25(31)30-26-29-14-24(38-26)37-19-6-9-23(27)28-13-19;1-6-2-3-7(4-11-6)13-8-5-12-9(10)14-8/h4-14,16H,15H2,1-3H3,(H,29,30,31);2-5H,1H3,(H2,10,12)/t16-;/m0./s1
InChIKeyBECCJQCKXOQLSS-NTISSMGPSA-N
MW780.88 g/mol
LogP7.55
Rot. Bonds13
About N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine
N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine (PubChem CID 157320410) has the molecular formula C35H33FN6O8S3 and a molecular weight of 780.88 g/mol. Its IUPAC name is N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine.
Molecular Properties
| Compound Name | N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine |
|---|---|
| PubChem CID | 157320410 |
| Molecular Formula | C35H33FN6O8S3 |
| Molecular Weight | 780.88 g/mol |
| Exact Mass | 780.15 |
| IUPAC Name | N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine |
| SMILES | COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ncc(Oc3ccc(F)nc3)s2)c1.Cc1ccc(Oc2cnc(N)s2)cn1 |
| InChI | InChI=1S/C26H24FN3O7S2.C9H9N3OS/c1-16(15-34-2)35-20-10-17(11-21(12-20)36-18-4-7-22(8-5-18)39(3,32)33)25(31)30-26-29-14-24(38-26)37-19-6-9-23(27)28-13-19;1-6-2-3-7(4-11-6)13-8-5-12-9(10)14-8/h4-14,16H,15H2,1-3H3,(H,29,30,31);2-5H,1H3,(H2,10,12)/t16-;/m0./s1 |
| InChIKey | BECCJQCKXOQLSS-NTISSMGPSA-N |
| XLogP | 7.55 |
| TPSA | 186.97 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 53 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 780.88 |
| LogP ≤ 5 | 7.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine?
The IUPAC name of N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine (CID 157320410) is N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine?
The canonical SMILES for N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine is COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ncc(Oc3ccc(F)nc3)s2)c1.Cc1ccc(Oc2cnc(N)s2)cn1.
What is the InChIKey of N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine?
The InChIKey is BECCJQCKXOQLSS-NTISSMGPSA-N. The full InChI is InChI=1S/C26H24FN3O7S2.C9H9N3OS/c1-16(15-34-2)35-20-10-17(11-21(12-20)36-18-4-7-22(8-5-18)39(3,32)33)25(31)30-26-29-14-24(38-26)37-19-6-9-23(27)28-13-19;1-6-2-3-7(4-11-6)13-8-5-12-9(10)14-8/h4-14,16H,15H2,1-3H3,(H,29,30,31);2-5H,1H3,(H2,10,12)/t16-;/m0./s1.
What are the key properties of N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine?
N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine has a molecular weight of 780.88 g/mol, XLogP of 7.55, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine is sourced from PubChem (CID 157320410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157320410 — identifiers, structure, computed properties (public domain)
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