1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one

C17H19N5O3S — CID 19023370

IUPAC1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H19N5O3S/c23-16-14-4-1-2-5-15(14)26(24,25)22(16)13-10-20-8-11-21(12-9-20)17-18-6-3-7-19-17/h1-7H,8-13H2
InChIKeyZSKCYANVLLBVCH-UHFFFAOYSA-N
MW373.44 g/mol
LogP0.44
Rot. Bonds4

About 1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one (PubChem CID 19023370) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one
PubChem CID19023370
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H19N5O3S/c23-16-14-4-1-2-5-15(14)26(24,25)22(16)13-10-20-8-11-21(12-9-20)17-18-6-3-7-19-17/h1-7H,8-13H2
InChIKeyZSKCYANVLLBVCH-UHFFFAOYSA-N
XLogP0.44
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one (CID 19023370) is 1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one?
The InChIKey is ZSKCYANVLLBVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c23-16-14-4-1-2-5-15(14)26(24,25)22(16)13-10-20-8-11-21(12-9-20)17-18-6-3-7-19-17/h1-7H,8-13H2.
What are the key properties of 1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one has a molecular weight of 373.44 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 19023370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).