methyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate

C22H23FN2O6S — CID 163380704

IUPACmethyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate
SMILESCOC(=O)C1(NC(=O)c2c(C)oc3ccc(OCc4scnc4C)c(F)c23)CCOCC1
InChIInChI=1S/C22H23FN2O6S/c1-12-16(32-11-24-12)10-30-15-5-4-14-18(19(15)23)17(13(2)31-14)20(26)25-22(21(27)28-3)6-8-29-9-7-22/h4-5,11H,6-10H2,1-3H3,(H,25,26)
InChIKeyAQACKHMLBDJWAC-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.68
Rot. Bonds6

About methyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate

methyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate (PubChem CID 163380704) has the molecular formula C22H23FN2O6S and a molecular weight of 462.50 g/mol. Its IUPAC name is methyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate
PubChem CID163380704
Molecular FormulaC22H23FN2O6S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Namemethyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate
SMILESCOC(=O)C1(NC(=O)c2c(C)oc3ccc(OCc4scnc4C)c(F)c23)CCOCC1
InChIInChI=1S/C22H23FN2O6S/c1-12-16(32-11-24-12)10-30-15-5-4-14-18(19(15)23)17(13(2)31-14)20(26)25-22(21(27)28-3)6-8-29-9-7-22/h4-5,11H,6-10H2,1-3H3,(H,25,26)
InChIKeyAQACKHMLBDJWAC-UHFFFAOYSA-N
XLogP3.68
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate with MolForge

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Related Compounds

N-(4-carbamoyloxan-4-yl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380093
4-(3-carbamoyloxolan-3-yl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480279
4-cyclobutyl-N-(2-hydroxyethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480467
N-[3-(aminomethyl)oxetan-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380055
4-(3-carbamoyloxetan-3-yl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480533
N-[1-(aminomethyl)cyclobutyl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380922
N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 176610678
7-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380663
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380130
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480431
N-(3,3-difluoropiperidin-4-yl)-6-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380299
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380697

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate?
The IUPAC name of methyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate (CID 163380704) is methyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate is COC(=O)C1(NC(=O)c2c(C)oc3ccc(OCc4scnc4C)c(F)c23)CCOCC1.
What is the InChIKey of methyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate?
The InChIKey is AQACKHMLBDJWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O6S/c1-12-16(32-11-24-12)10-30-15-5-4-14-18(19(15)23)17(13(2)31-14)20(26)25-22(21(27)28-3)6-8-29-9-7-22/h4-5,11H,6-10H2,1-3H3,(H,25,26).
What are the key properties of methyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate?
methyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate has a molecular weight of 462.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate is sourced from PubChem (CID 163380704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).