7-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C17H23N3O4S — CID 22516536

IUPAC7-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)C1
InChIInChI=1S/C17H23N3O4S/c1-10-6-11(2)9-20(8-10)25(23,24)13-4-5-14-15(7-13)19-17(22)12(3)16(21)18-14/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyYBLDFGNODQXRKS-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.88
Rot. Bonds2

About 7-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione

7-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 22516536) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 7-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID22516536
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name7-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)C1
InChIInChI=1S/C17H23N3O4S/c1-10-6-11(2)9-20(8-10)25(23,24)13-4-5-14-15(7-13)19-17(22)12(3)16(21)18-14/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyYBLDFGNODQXRKS-UHFFFAOYSA-N
XLogP1.88
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 7-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 22516536) is 7-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione is CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)C1.
What is the InChIKey of 7-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is YBLDFGNODQXRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-10-6-11(2)9-20(8-10)25(23,24)13-4-5-14-15(7-13)19-17(22)12(3)16(21)18-14/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,18,21)(H,19,22).
What are the key properties of 7-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
7-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 365.46 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 22516536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).