1,1-dioxo-2-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one

C21H27N5O3S — CID 155534575

IUPAC1,1-dioxo-2-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H27N5O3S/c27-20-18-8-3-4-9-19(18)30(28,29)26(20)13-6-2-1-5-12-24-14-16-25(17-15-24)21-22-10-7-11-23-21/h3-4,7-11H,1-2,5-6,12-17H2
InChIKeyOUHWYWVRNFHIJL-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.00
Rot. Bonds8

About 1,1-dioxo-2-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one (PubChem CID 155534575) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 1,1-dioxo-2-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one
PubChem CID155534575
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name1,1-dioxo-2-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H27N5O3S/c27-20-18-8-3-4-9-19(18)30(28,29)26(20)13-6-2-1-5-12-24-14-16-25(17-15-24)21-22-10-7-11-23-21/h3-4,7-11H,1-2,5-6,12-17H2
InChIKeyOUHWYWVRNFHIJL-UHFFFAOYSA-N
XLogP2.00
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.00
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-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one (CID 155534575) is 1,1-dioxo-2-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1,1-dioxo-2-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one?
The InChIKey is OUHWYWVRNFHIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c27-20-18-8-3-4-9-19(18)30(28,29)26(20)13-6-2-1-5-12-24-14-16-25(17-15-24)21-22-10-7-11-23-21/h3-4,7-11H,1-2,5-6,12-17H2.
What are the key properties of 1,1-dioxo-2-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one has a molecular weight of 429.55 g/mol, XLogP of 2.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 155534575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).