[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-piperidin-1-ylmethanone

C22H30N2O4S — CID 3241456

IUPAC[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-piperidin-1-ylmethanone
SMILESCc1c(C(=O)N2CCCCC2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIInChI=1S/C22H30N2O4S/c1-15-11-16(2)14-24(13-15)29(26,27)18-7-8-20-19(12-18)17(3)21(28-20)22(25)23-9-5-4-6-10-23/h7-8,12,15-16H,4-6,9-11,13-14H2,1-3H3
InChIKeyPOVDHEPFCFYWAV-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.03
Rot. Bonds3

About [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-piperidin-1-ylmethanone

[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-piperidin-1-ylmethanone (PubChem CID 3241456) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-piperidin-1-ylmethanone
PubChem CID3241456
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-piperidin-1-ylmethanone
SMILESCc1c(C(=O)N2CCCCC2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIInChI=1S/C22H30N2O4S/c1-15-11-16(2)14-24(13-15)29(26,27)18-7-8-20-19(12-18)17(3)21(28-20)22(25)23-9-5-4-6-10-23/h7-8,12,15-16H,4-6,9-11,13-14H2,1-3H3
InChIKeyPOVDHEPFCFYWAV-UHFFFAOYSA-N
XLogP4.03
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-piperidin-1-ylmethanone (CID 3241456) is [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-piperidin-1-ylmethanone is Cc1c(C(=O)N2CCCCC2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12.
What is the InChIKey of [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The InChIKey is POVDHEPFCFYWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-15-11-16(2)14-24(13-15)29(26,27)18-7-8-20-19(12-18)17(3)21(28-20)22(25)23-9-5-4-6-10-23/h7-8,12,15-16H,4-6,9-11,13-14H2,1-3H3.
What are the key properties of [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-piperidin-1-ylmethanone has a molecular weight of 418.56 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 3241456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).