3,7-dimethyl-N-[(2R)-1-[3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide

C22H28N2O6S — CID 110225365

IUPAC3,7-dimethyl-N-[(2R)-1-[3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@H](C)C(=O)N2CCCC(C(=O)CS(C)(=O)=O)C2)oc2c(C)cccc12
InChIInChI=1S/C22H28N2O6S/c1-13-7-5-9-17-14(2)20(30-19(13)17)21(26)23-15(3)22(27)24-10-6-8-16(11-24)18(25)12-31(4,28)29/h5,7,9,15-16H,6,8,10-12H2,1-4H3,(H,23,26)/t15-,16?/m1/s1
InChIKeyGFGASBDDQLCJBN-AAFJCEBUSA-N
MW448.54 g/mol
LogP2.02
Rot. Bonds6

About 3,7-dimethyl-N-[(2R)-1-[3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide

3,7-dimethyl-N-[(2R)-1-[3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 110225365) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 3,7-dimethyl-N-[(2R)-1-[3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,7-dimethyl-N-[(2R)-1-[3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID110225365
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name3,7-dimethyl-N-[(2R)-1-[3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@H](C)C(=O)N2CCCC(C(=O)CS(C)(=O)=O)C2)oc2c(C)cccc12
InChIInChI=1S/C22H28N2O6S/c1-13-7-5-9-17-14(2)20(30-19(13)17)21(26)23-15(3)22(27)24-10-6-8-16(11-24)18(25)12-31(4,28)29/h5,7,9,15-16H,6,8,10-12H2,1-4H3,(H,23,26)/t15-,16?/m1/s1
InChIKeyGFGASBDDQLCJBN-AAFJCEBUSA-N
XLogP2.02
TPSA113.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
CID 92603923
(2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 119244664
N-(2-aminoethyl)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxamide
CID 119482356
N-(2-amino-1-cyclopropylethyl)-3,7-dimethyl-1-benzofuran-2-carboxamide
CID 119617716
5-chloro-3-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-1-benzofuran-2-carboxamide
CID 110280522
(3,7-dimethyl-1-benzofuran-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563968
(3,7-dimethyl-1-benzofuran-2-yl)-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734280
(3S)-1-[2-(furan-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid
CID 81120339
3,7-dimethyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 48664763
3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide
CID 47366244
7-chloro-3-methyl-N-pentan-2-yl-1-benzofuran-2-carboxamide
CID 16546211
benzyl N-[(2R)-1-[(3R)-3-(methanesulfonamidomethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 51727543

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-N-[(2R)-1-[3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3,7-dimethyl-N-[(2R)-1-[3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide (CID 110225365) is 3,7-dimethyl-N-[(2R)-1-[3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,7-dimethyl-N-[(2R)-1-[3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,7-dimethyl-N-[(2R)-1-[3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)N[C@H](C)C(=O)N2CCCC(C(=O)CS(C)(=O)=O)C2)oc2c(C)cccc12.
What is the InChIKey of 3,7-dimethyl-N-[(2R)-1-[3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is GFGASBDDQLCJBN-AAFJCEBUSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-13-7-5-9-17-14(2)20(30-19(13)17)21(26)23-15(3)22(27)24-10-6-8-16(11-24)18(25)12-31(4,28)29/h5,7,9,15-16H,6,8,10-12H2,1-4H3,(H,23,26)/t15-,16?/m1/s1.
What are the key properties of 3,7-dimethyl-N-[(2R)-1-[3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?
3,7-dimethyl-N-[(2R)-1-[3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-N-[(2R)-1-[3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 110225365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).