3-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C20H27N5O2S — CID 110220210

About 3-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 110220210) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 3-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

• Compound Name: 3-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
• PubChem CID: 110220210
• Molecular Formula: C20H27N5O2S
• Molecular Weight: 401.54 g/mol
• Exact Mass: 401.19
• IUPAC Name: 3-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
• SMILES: C=CCn1cc(CN2CCC(C3Nc4ccccc4S(=O)(=O)N3)CC2)c(C)n1
• InChI: InChI=1S/C20H27N5O2S/c1-3-10-25-14-17(15(2)22-25)13-24-11-8-16(9-12-24)20-21-18-6-4-5-7-19(18)28(26,27)23-20/h3-7,14,16,20-21,23H,1,8-13H2,2H3
• InChIKey: QAMIICVGVUESSK-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.54
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?

The IUPAC name of 3-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 110220210) is 3-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

What is the SMILES notation for 3-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?

The canonical SMILES for 3-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is C=CCn1cc(CN2CCC(C3Nc4ccccc4S(=O)(=O)N3)CC2)c(C)n1.

What is the InChIKey of 3-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?

The InChIKey is QAMIICVGVUESSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-3-10-25-14-17(15(2)22-25)13-24-11-8-16(9-12-24)20-21-18-6-4-5-7-19(18)28(26,27)23-20/h3-7,14,16,20-21,23H,1,8-13H2,2H3.

What are the key properties of 3-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?

3-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 401.54 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 110220210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).