methyl 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propylsulfonylamino)phenyl]-1,2-oxazol-3-yl]benzoate

C26H30FN3O5S — CID 142703583

IUPACmethyl 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propylsulfonylamino)phenyl]-1,2-oxazol-3-yl]benzoate
SMILESCCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(C(=O)OC)c(F)c3)no2)ccc1N1CCCCC1C
InChIInChI=1S/C26H30FN3O5S/c1-4-13-36(32,33)29-23-15-19(9-11-24(23)30-12-6-5-7-17(30)2)25-16-22(28-35-25)18-8-10-20(21(27)14-18)26(31)34-3/h8-11,14-17,29H,4-7,12-13H2,1-3H3
InChIKeyNJTVNUNAHMHUKQ-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.46
Rot. Bonds8

About methyl 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propylsulfonylamino)phenyl]-1,2-oxazol-3-yl]benzoate

methyl 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propylsulfonylamino)phenyl]-1,2-oxazol-3-yl]benzoate (PubChem CID 142703583) has the molecular formula C26H30FN3O5S and a molecular weight of 515.61 g/mol. Its IUPAC name is methyl 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propylsulfonylamino)phenyl]-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propylsulfonylamino)phenyl]-1,2-oxazol-3-yl]benzoate
PubChem CID142703583
Molecular FormulaC26H30FN3O5S
Molecular Weight515.61 g/mol
Exact Mass515.19
IUPAC Namemethyl 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propylsulfonylamino)phenyl]-1,2-oxazol-3-yl]benzoate
SMILESCCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(C(=O)OC)c(F)c3)no2)ccc1N1CCCCC1C
InChIInChI=1S/C26H30FN3O5S/c1-4-13-36(32,33)29-23-15-19(9-11-24(23)30-12-6-5-7-17(30)2)25-16-22(28-35-25)18-8-10-20(21(27)14-18)26(31)34-3/h8-11,14-17,29H,4-7,12-13H2,1-3H3
InChIKeyNJTVNUNAHMHUKQ-UHFFFAOYSA-N
XLogP5.46
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propylsulfonylamino)phenyl]-1,2-oxazol-3-yl]benzoate with MolForge

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Related Compounds

[4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate
CID 174733289
2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
CID 174613957
methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate
CID 141344451
2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenol
CID 174613823
2-fluoro-4-[5-(3-methyl-4-morpholin-4-ylphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 142703560
methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 67528201
3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid
CID 58443344
methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate
CID 100803697
methyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-oxazol-3-yl]-2-fluorobenzoate
CID 118508137
tert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate
CID 91114213
N-[5-amino-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methanesulfonamide
CID 99965906
methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 172533149

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propylsulfonylamino)phenyl]-1,2-oxazol-3-yl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propylsulfonylamino)phenyl]-1,2-oxazol-3-yl]benzoate (CID 142703583) is methyl 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propylsulfonylamino)phenyl]-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propylsulfonylamino)phenyl]-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propylsulfonylamino)phenyl]-1,2-oxazol-3-yl]benzoate is CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(C(=O)OC)c(F)c3)no2)ccc1N1CCCCC1C.
What is the InChIKey of methyl 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propylsulfonylamino)phenyl]-1,2-oxazol-3-yl]benzoate?
The InChIKey is NJTVNUNAHMHUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O5S/c1-4-13-36(32,33)29-23-15-19(9-11-24(23)30-12-6-5-7-17(30)2)25-16-22(28-35-25)18-8-10-20(21(27)14-18)26(31)34-3/h8-11,14-17,29H,4-7,12-13H2,1-3H3.
What are the key properties of methyl 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propylsulfonylamino)phenyl]-1,2-oxazol-3-yl]benzoate?
methyl 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propylsulfonylamino)phenyl]-1,2-oxazol-3-yl]benzoate has a molecular weight of 515.61 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propylsulfonylamino)phenyl]-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 142703583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).