1,1-dioxo-2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,2-benzothiazol-3-one

C20H25N5O3S — CID 164619936

IUPAC1,1-dioxo-2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H25N5O3S/c26-19-17-7-2-3-8-18(17)29(27,28)25(19)12-5-1-4-11-23-13-15-24(16-14-23)20-21-9-6-10-22-20/h2-3,6-10H,1,4-5,11-16H2
InChIKeyKTQNLFJFAOQCKC-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.61
Rot. Bonds7

About 1,1-dioxo-2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,2-benzothiazol-3-one (PubChem CID 164619936) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1,1-dioxo-2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,2-benzothiazol-3-one
PubChem CID164619936
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name1,1-dioxo-2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H25N5O3S/c26-19-17-7-2-3-8-18(17)29(27,28)25(19)12-5-1-4-11-23-13-15-24(16-14-23)20-21-9-6-10-22-20/h2-3,6-10H,1,4-5,11-16H2
InChIKeyKTQNLFJFAOQCKC-UHFFFAOYSA-N
XLogP1.61
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,2-benzothiazol-3-one (CID 164619936) is 1,1-dioxo-2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1,1-dioxo-2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,2-benzothiazol-3-one?
The InChIKey is KTQNLFJFAOQCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c26-19-17-7-2-3-8-18(17)29(27,28)25(19)12-5-1-4-11-23-13-15-24(16-14-23)20-21-9-6-10-22-20/h2-3,6-10H,1,4-5,11-16H2.
What are the key properties of 1,1-dioxo-2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,2-benzothiazol-3-one has a molecular weight of 415.52 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 164619936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).