1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-2,1,3-benzothiadiazine

C19H25N3S — CID 68920240

IUPAC1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-2,1,3-benzothiadiazine
SMILESC1=NSN(C2CCN(C3CC4CCC3C4)CC2)c2ccccc21
InChIInChI=1S/C19H25N3S/c1-2-4-18-16(3-1)13-20-23-22(18)17-7-9-21(10-8-17)19-12-14-5-6-15(19)11-14/h1-4,13-15,17,19H,5-12H2
InChIKeyPTOWFQYWIXXNBD-UHFFFAOYSA-N
MW327.50 g/mol
LogP4.14
Rot. Bonds2

About 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-2,1,3-benzothiadiazine

1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-2,1,3-benzothiadiazine (PubChem CID 68920240) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-2,1,3-benzothiadiazine.

Molecular Properties

Compound Name1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-2,1,3-benzothiadiazine
PubChem CID68920240
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC Name1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-2,1,3-benzothiadiazine
SMILESC1=NSN(C2CCN(C3CC4CCC3C4)CC2)c2ccccc21
InChIInChI=1S/C19H25N3S/c1-2-4-18-16(3-1)13-20-23-22(18)17-7-9-21(10-8-17)19-12-14-5-6-15(19)11-14/h1-4,13-15,17,19H,5-12H2
InChIKeyPTOWFQYWIXXNBD-UHFFFAOYSA-N
XLogP4.14
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-2,1,3-benzothiadiazine 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 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-2,1,3-benzothiadiazine?
The IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-2,1,3-benzothiadiazine (CID 68920240) is 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-2,1,3-benzothiadiazine.
What is the SMILES notation for 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-2,1,3-benzothiadiazine?
The canonical SMILES for 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-2,1,3-benzothiadiazine is C1=NSN(C2CCN(C3CC4CCC3C4)CC2)c2ccccc21.
What is the InChIKey of 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-2,1,3-benzothiadiazine?
The InChIKey is PTOWFQYWIXXNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3S/c1-2-4-18-16(3-1)13-20-23-22(18)17-7-9-21(10-8-17)19-12-14-5-6-15(19)11-14/h1-4,13-15,17,19H,5-12H2.
What are the key properties of 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-2,1,3-benzothiadiazine?
1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-2,1,3-benzothiadiazine has a molecular weight of 327.50 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-2,1,3-benzothiadiazine is sourced from PubChem (CID 68920240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).