ethane;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]-1-methylpiperidine-3-carboxylate;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]piperidine-3-carboxylate

C53H64F2N6O10S2 — CID 144763838

IUPACethane;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]-1-methylpiperidine-3-carboxylate;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]piperidine-3-carboxylate
SMILESCC.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)=O)c(C3CC(C(=O)OC)CN(C)C3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)=O)c(C3CNCC(C(=O)OC)C3)cc12
InChIInChI=1S/C26H30FN3O5S.C25H28FN3O5S.C2H6/c1-28-25(31)23-20-11-19(16-10-17(26(32)34-4)14-29(2)13-16)21(30(3)36(5)33)12-22(20)35-24(23)15-6-8-18(27)9-7-15;1-27-24(30)22-19-10-18(15-9-16(13-28-12-15)25(31)33-3)20(29(2)35(4)32)11-21(19)34-23(22)14-5-7-17(26)8-6-14;1-2/h6-9,11-12,16-17H,10,13-14H2,1-5H3,(H,28,31);5-8,10-11,15-16,28H,9,12-13H2,1-4H3,(H,27,30);1-2H3
InChIKeySRSBNIIZNQLRRV-UHFFFAOYSA-N
MW1047.26 g/mol
LogP7.76
Rot. Bonds12

About ethane;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]-1-methylpiperidine-3-carboxylate;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]piperidine-3-carboxylate

ethane;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]-1-methylpiperidine-3-carboxylate;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]piperidine-3-carboxylate (PubChem CID 144763838) has the molecular formula C53H64F2N6O10S2 and a molecular weight of 1047.26 g/mol. Its IUPAC name is ethane;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]-1-methylpiperidine-3-carboxylate;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]-1-methylpiperidine-3-carboxylate;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]piperidine-3-carboxylate
PubChem CID144763838
Molecular FormulaC53H64F2N6O10S2
Molecular Weight1047.26 g/mol
Exact Mass1046.41
IUPAC Nameethane;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]-1-methylpiperidine-3-carboxylate;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]piperidine-3-carboxylate
SMILESCC.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)=O)c(C3CC(C(=O)OC)CN(C)C3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)=O)c(C3CNCC(C(=O)OC)C3)cc12
InChIInChI=1S/C26H30FN3O5S.C25H28FN3O5S.C2H6/c1-28-25(31)23-20-11-19(16-10-17(26(32)34-4)14-29(2)13-16)21(30(3)36(5)33)12-22(20)35-24(23)15-6-8-18(27)9-7-15;1-27-24(30)22-19-10-18(15-9-16(13-28-12-15)25(31)33-3)20(29(2)35(4)32)11-21(19)34-23(22)14-5-7-17(26)8-6-14;1-2/h6-9,11-12,16-17H,10,13-14H2,1-5H3,(H,28,31);5-8,10-11,15-16,28H,9,12-13H2,1-4H3,(H,27,30);1-2H3
InChIKeySRSBNIIZNQLRRV-UHFFFAOYSA-N
XLogP7.76
TPSA192.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.26
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze ethane;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]-1-methylpiperidine-3-carboxylate;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123336805
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)-1-benzofuran-3-carboxamide
CID 144766208
5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-1-methylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;5-[5-[2-(2-fluoro-6-hydroxyphenyl)acetyl]-1-methylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 158994100
6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 86696013
6-(dimethylamino)-5-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 144763882
6-[[4-amino-3-(difluoromethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 86696017
5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 71258762
5-[(3S)-1-benzylsulfanylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
CID 138496916
5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[(4-phenylmethoxyphenyl)methyl-sulfinoamino]-1-benzofuran
CID 71258616
2-(4-fluorophenyl)-5-[(1S)-3-[2-(4-fluorophenyl)acetyl]cyclohexyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121360237
2-(4-fluorophenyl)-5-[(1R)-3-[2-(4-fluorophenyl)acetyl]cyclohexyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121360236
2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87056136

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]-1-methylpiperidine-3-carboxylate;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]piperidine-3-carboxylate?
The IUPAC name of ethane;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]-1-methylpiperidine-3-carboxylate;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]piperidine-3-carboxylate (CID 144763838) is ethane;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]-1-methylpiperidine-3-carboxylate;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethane;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]-1-methylpiperidine-3-carboxylate;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]piperidine-3-carboxylate?
The canonical SMILES for ethane;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]-1-methylpiperidine-3-carboxylate;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]piperidine-3-carboxylate is CC.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)=O)c(C3CC(C(=O)OC)CN(C)C3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)=O)c(C3CNCC(C(=O)OC)C3)cc12.
What is the InChIKey of ethane;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]-1-methylpiperidine-3-carboxylate;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]piperidine-3-carboxylate?
The InChIKey is SRSBNIIZNQLRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O5S.C25H28FN3O5S.C2H6/c1-28-25(31)23-20-11-19(16-10-17(26(32)34-4)14-29(2)13-16)21(30(3)36(5)33)12-22(20)35-24(23)15-6-8-18(27)9-7-15;1-27-24(30)22-19-10-18(15-9-16(13-28-12-15)25(31)33-3)20(29(2)35(4)32)11-21(19)34-23(22)14-5-7-17(26)8-6-14;1-2/h6-9,11-12,16-17H,10,13-14H2,1-5H3,(H,28,31);5-8,10-11,15-16,28H,9,12-13H2,1-4H3,(H,27,30);1-2H3.
What are the key properties of ethane;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]-1-methylpiperidine-3-carboxylate;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]piperidine-3-carboxylate?
ethane;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]-1-methylpiperidine-3-carboxylate;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]piperidine-3-carboxylate has a molecular weight of 1047.26 g/mol, XLogP of 7.76, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]-1-methylpiperidine-3-carboxylate;methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfinyl)amino]-1-benzofuran-5-yl]piperidine-3-carboxylate is sourced from PubChem (CID 144763838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).