5-[3-(2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

C35H35FN4O7S — CID 123164284

IUPAC5-[3-(2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCC(C)(C)O)S(C)(=O)=O)c(-c3ccc(OC)c(C4Nc5ncccc5O4)c3)cc12
InChIInChI=1S/C35H35FN4O7S/c1-35(2,42)14-16-40(48(5,43)44)26-19-29-24(30(33(41)37-3)31(46-29)20-8-11-22(36)12-9-20)18-23(26)21-10-13-27(45-4)25(17-21)34-39-32-28(47-34)7-6-15-38-32/h6-13,15,17-19,34,42H,14,16H2,1-5H3,(H,37,41)(H,38,39)
InChIKeyWKFXUGZWAIKMQH-UHFFFAOYSA-N
MW674.75 g/mol
LogP6.10
Rot. Bonds10

About 5-[3-(2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

5-[3-(2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 123164284) has the molecular formula C35H35FN4O7S and a molecular weight of 674.75 g/mol. Its IUPAC name is 5-[3-(2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-(2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
PubChem CID123164284
Molecular FormulaC35H35FN4O7S
Molecular Weight674.75 g/mol
Exact Mass674.22
IUPAC Name5-[3-(2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCC(C)(C)O)S(C)(=O)=O)c(-c3ccc(OC)c(C4Nc5ncccc5O4)c3)cc12
InChIInChI=1S/C35H35FN4O7S/c1-35(2,42)14-16-40(48(5,43)44)26-19-29-24(30(33(41)37-3)31(46-29)20-8-11-22(36)12-9-20)18-23(26)21-10-13-27(45-4)25(17-21)34-39-32-28(47-34)7-6-15-38-32/h6-13,15,17-19,34,42H,14,16H2,1-5H3,(H,37,41)(H,38,39)
InChIKeyWKFXUGZWAIKMQH-UHFFFAOYSA-N
XLogP6.10
TPSA143.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[3-(2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

5-[3-(4-cyano-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 123184923
5-[3-(7-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 88903261
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
2-(4-fluorophenyl)-N-methyl-6-[3-methylbutyl(methylsulfonyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378190
5-[3-(4,6-difluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[3,4-dihydroxybutyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 123364270
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 134226203
ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 59275354
5-[3,4-dimethoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53464896
2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-5-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275600
5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 88903244
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-(2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (CID 123164284) is 5-[3-(2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-(2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-(2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCC(C)(C)O)S(C)(=O)=O)c(-c3ccc(OC)c(C4Nc5ncccc5O4)c3)cc12.
What is the InChIKey of 5-[3-(2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is WKFXUGZWAIKMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O7S/c1-35(2,42)14-16-40(48(5,43)44)26-19-29-24(30(33(41)37-3)31(46-29)20-8-11-22(36)12-9-20)18-23(26)21-10-13-27(45-4)25(17-21)34-39-32-28(47-34)7-6-15-38-32/h6-13,15,17-19,34,42H,14,16H2,1-5H3,(H,37,41)(H,38,39).
What are the key properties of 5-[3-(2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
5-[3-(2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 674.75 g/mol, XLogP of 6.10, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123164284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).