2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one

C20H23F3N6OS — CID 57300670

IUPAC2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2ccc(C(F)(F)F)cc2SN1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H23F3N6OS/c21-20(22,23)15-4-5-16-17(14-15)31-29(19(30)26-16)9-2-1-8-27-10-12-28(13-11-27)18-24-6-3-7-25-18/h3-7,14H,1-2,8-13H2,(H,26,30)
InChIKeyCNCCIDHNLLRESW-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.95
Rot. Bonds6

About 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one

2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one (PubChem CID 57300670) has the molecular formula C20H23F3N6OS and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one
PubChem CID57300670
Molecular FormulaC20H23F3N6OS
Molecular Weight452.51 g/mol
Exact Mass452.16
IUPAC Name2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2ccc(C(F)(F)F)cc2SN1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H23F3N6OS/c21-20(22,23)15-4-5-16-17(14-15)31-29(19(30)26-16)9-2-1-8-27-10-12-28(13-11-27)18-24-6-3-7-25-18/h3-7,14H,1-2,8-13H2,(H,26,30)
InChIKeyCNCCIDHNLLRESW-UHFFFAOYSA-N
XLogP3.95
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one (CID 57300670) is 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one is O=C1Nc2ccc(C(F)(F)F)cc2SN1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one?
The InChIKey is CNCCIDHNLLRESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6OS/c21-20(22,23)15-4-5-16-17(14-15)31-29(19(30)26-16)9-2-1-8-27-10-12-28(13-11-27)18-24-6-3-7-25-18/h3-7,14H,1-2,8-13H2,(H,26,30).
What are the key properties of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one?
2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one has a molecular weight of 452.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 57300670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).