N-[5-[(3S)-1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C31H30FN3O5S — CID 157451335

IUPACN-[5-[(3S)-1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@@H]3CCCN(c4nc5ccccc5o4)C3)cc12
InChIInChI=1S/C31H30FN3O5S/c1-4-26(36)29-23-16-22(20-8-7-15-35(18-20)31-33-24-9-5-6-10-27(24)40-31)25(34(2)41(3,37)38)17-28(23)39-30(29)19-11-13-21(32)14-12-19/h5-6,9-14,16-17,20H,4,7-8,15,18H2,1-3H3/t20-/m1/s1
InChIKeyDEMUBPBNBOUZCF-HXUWFJFHSA-N
MW575.66 g/mol
LogP6.75
Rot. Bonds7

About N-[5-[(3S)-1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[5-[(3S)-1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 157451335) has the molecular formula C31H30FN3O5S and a molecular weight of 575.66 g/mol. Its IUPAC name is N-[5-[(3S)-1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[(3S)-1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
PubChem CID157451335
Molecular FormulaC31H30FN3O5S
Molecular Weight575.66 g/mol
Exact Mass575.19
IUPAC NameN-[5-[(3S)-1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@@H]3CCCN(c4nc5ccccc5o4)C3)cc12
InChIInChI=1S/C31H30FN3O5S/c1-4-26(36)29-23-16-22(20-8-7-15-35(18-20)31-33-24-9-5-6-10-27(24)40-31)25(34(2)41(3,37)38)17-28(23)39-30(29)19-11-13-21(32)14-12-19/h5-6,9-14,16-17,20H,4,7-8,15,18H2,1-3H3/t20-/m1/s1
InChIKeyDEMUBPBNBOUZCF-HXUWFJFHSA-N
XLogP6.75
TPSA96.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-fluorophenyl)-5-[(3R)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 159810033
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-[(3R)-1-(4-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 159038396
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
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
5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055973
N-[5-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157072330
2-(4-fluorophenyl)-5-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121356422
5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 121356515
5-[(3R)-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121348575
5-[(3S)-1-[(7-fluoro-1H-indol-2-yl)sulfonyl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 121356427

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S)-1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of 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) is N-[5-[(3S)-1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-[(3S)-1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-[(3S)-1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@@H]3CCCN(c4nc5ccccc5o4)C3)cc12.
What is the InChIKey of N-[5-[(3S)-1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The InChIKey is DEMUBPBNBOUZCF-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H30FN3O5S/c1-4-26(36)29-23-16-22(20-8-7-15-35(18-20)31-33-24-9-5-6-10-27(24)40-31)25(34(2)41(3,37)38)17-28(23)39-30(29)19-11-13-21(32)14-12-19/h5-6,9-14,16-17,20H,4,7-8,15,18H2,1-3H3/t20-/m1/s1.
What are the key properties of N-[5-[(3S)-1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
N-[5-[(3S)-1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 575.66 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S)-1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 157451335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).