5-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C30H30FN5O4S — CID 121348587

IUPAC5-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1C1CCCN(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C30H30FN5O4S/c1-3-41(38,39)35-25-16-26-22(27(29(37)32-2)28(40-26)18-10-12-20(31)13-11-18)15-21(25)19-7-6-14-36(17-19)30-33-23-8-4-5-9-24(23)34-30/h4-5,8-13,15-16,19,35H,3,6-7,14,17H2,1-2H3,(H,32,37)(H,33,34)
InChIKeyLDKOVGRMAHMHFJ-UHFFFAOYSA-N
MW575.67 g/mol
LogP5.62
Rot. Bonds7

About 5-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 121348587) has the molecular formula C30H30FN5O4S and a molecular weight of 575.67 g/mol. Its IUPAC name is 5-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID121348587
Molecular FormulaC30H30FN5O4S
Molecular Weight575.67 g/mol
Exact Mass575.20
IUPAC Name5-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1C1CCCN(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C30H30FN5O4S/c1-3-41(38,39)35-25-16-26-22(27(29(37)32-2)28(40-26)18-10-12-20(31)13-11-18)15-21(25)19-7-6-14-36(17-19)30-33-23-8-4-5-9-24(23)34-30/h4-5,8-13,15-16,19,35H,3,6-7,14,17H2,1-2H3,(H,32,37)(H,33,34)
InChIKeyLDKOVGRMAHMHFJ-UHFFFAOYSA-N
XLogP5.62
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(ethylsulfonylamino)-5-[1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 138488585
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[(3R)-1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 121348667
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide
CID 121348642
[(1S)-2-[(3R)-3-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]piperidin-1-yl]-1-(2-fluorophenyl)-2-oxoethyl]carbamic acid
CID 121348568
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
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
N-[5-[(3S)-1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157451335
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide
CID 144763745
5-cyclopropyl-2-(4-fluorophenyl)-6-[3-(2-hydroxyethoxy)propylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 134263235
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[1-(pyridin-4-ylmethylsulfonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide
CID 123276843
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)pyrimidin-4-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 90278944
5-[(3R)-1-(7-fluoro-1H-indol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87056050

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 121348587) is 5-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1C1CCCN(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 5-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is LDKOVGRMAHMHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O4S/c1-3-41(38,39)35-25-16-26-22(27(29(37)32-2)28(40-26)18-10-12-20(31)13-11-18)15-21(25)19-7-6-14-36(17-19)30-33-23-8-4-5-9-24(23)34-30/h4-5,8-13,15-16,19,35H,3,6-7,14,17H2,1-2H3,(H,32,37)(H,33,34).
What are the key properties of 5-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 575.67 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121348587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).