5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

C23H27N3O4S — CID 5307875

IUPAC5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIInChI=1S/C23H27N3O4S/c1-15-9-16(2)14-26(13-15)31(28,29)19-6-7-21-20(10-19)17(3)22(30-21)23(27)25-12-18-5-4-8-24-11-18/h4-8,10-11,15-16H,9,12-14H2,1-3H3,(H,25,27)
InChIKeyKLMMAKNMYZDQAM-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.73
Rot. Bonds5

About 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 5307875) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID5307875
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIInChI=1S/C23H27N3O4S/c1-15-9-16(2)14-26(13-15)31(28,29)19-6-7-21-20(10-19)17(3)22(30-21)23(27)25-12-18-5-4-8-24-11-18/h4-8,10-11,15-16H,9,12-14H2,1-3H3,(H,25,27)
InChIKeyKLMMAKNMYZDQAM-UHFFFAOYSA-N
XLogP3.73
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide (CID 5307875) is 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12.
What is the InChIKey of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is KLMMAKNMYZDQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-15-9-16(2)14-26(13-15)31(28,29)19-6-7-21-20(10-19)17(3)22(30-21)23(27)25-12-18-5-4-8-24-11-18/h4-8,10-11,15-16H,9,12-14H2,1-3H3,(H,25,27).
What are the key properties of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 5307875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).