N-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide

C25H38N4O4S2 — CID 4101214

IUPACN-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2CCCCC2C)C(=O)CS3)CC1
InChIInChI=1S/C25H38N4O4S2/c1-19-9-14-28(15-10-19)35(32,33)21-7-8-23-22(16-21)29(25(31)18-34-23)17-24(30)26-11-5-13-27-12-4-3-6-20(27)2/h7-8,16,19-20H,3-6,9-15,17-18H2,1-2H3,(H,26,30)
InChIKeyWPIISYADMORYSX-UHFFFAOYSA-N
MW522.74 g/mol
LogP2.93
Rot. Bonds8

About N-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide

N-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide (PubChem CID 4101214) has the molecular formula C25H38N4O4S2 and a molecular weight of 522.74 g/mol. Its IUPAC name is N-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
PubChem CID4101214
Molecular FormulaC25H38N4O4S2
Molecular Weight522.74 g/mol
Exact Mass522.23
IUPAC NameN-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2CCCCC2C)C(=O)CS3)CC1
InChIInChI=1S/C25H38N4O4S2/c1-19-9-14-28(15-10-19)35(32,33)21-7-8-23-22(16-21)29(25(31)18-34-23)17-24(30)26-11-5-13-27-12-4-3-6-20(27)2/h7-8,16,19-20H,3-6,9-15,17-18H2,1-2H3,(H,26,30)
InChIKeyWPIISYADMORYSX-UHFFFAOYSA-N
XLogP2.93
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.74
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide 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 N-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide (CID 4101214) is N-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide is CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2CCCCC2C)C(=O)CS3)CC1.
What is the InChIKey of N-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is WPIISYADMORYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4S2/c1-19-9-14-28(15-10-19)35(32,33)21-7-8-23-22(16-21)29(25(31)18-34-23)17-24(30)26-11-5-13-27-12-4-3-6-20(27)2/h7-8,16,19-20H,3-6,9-15,17-18H2,1-2H3,(H,26,30).
What are the key properties of N-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide?
N-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 522.74 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 4101214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).