[4-[3-[[2-(1,3-benzothiazol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid

C22H22BN7O2S — CID 59569513

IUPAC[4-[3-[[2-(1,3-benzothiazol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(c2ccncc2NC(=O)c2ccnc(-c3ccc4ncsc4c3)n2)CC1
InChIInChI=1S/C22H22BN7O2S/c1-23(32)30-10-8-29(9-11-30)19-5-6-24-13-18(19)28-22(31)17-4-7-25-21(27-17)15-2-3-16-20(12-15)33-14-26-16/h2-7,12-14,32H,8-11H2,1H3,(H,28,31)
InChIKeyAZAGGYAAFYALBB-UHFFFAOYSA-N
MW459.34 g/mol
LogP2.63
Rot. Bonds5

About [4-[3-[[2-(1,3-benzothiazol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid

[4-[3-[[2-(1,3-benzothiazol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid (PubChem CID 59569513) has the molecular formula C22H22BN7O2S and a molecular weight of 459.34 g/mol. Its IUPAC name is [4-[3-[[2-(1,3-benzothiazol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[3-[[2-(1,3-benzothiazol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
PubChem CID59569513
Molecular FormulaC22H22BN7O2S
Molecular Weight459.34 g/mol
Exact Mass459.16
IUPAC Name[4-[3-[[2-(1,3-benzothiazol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(c2ccncc2NC(=O)c2ccnc(-c3ccc4ncsc4c3)n2)CC1
InChIInChI=1S/C22H22BN7O2S/c1-23(32)30-10-8-29(9-11-30)19-5-6-24-13-18(19)28-22(31)17-4-7-25-21(27-17)15-2-3-16-20(12-15)33-14-26-16/h2-7,12-14,32H,8-11H2,1H3,(H,28,31)
InChIKeyAZAGGYAAFYALBB-UHFFFAOYSA-N
XLogP2.63
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[[2-(1,3-benzothiazol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid?
The IUPAC name of [4-[3-[[2-(1,3-benzothiazol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid (CID 59569513) is [4-[3-[[2-(1,3-benzothiazol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[3-[[2-(1,3-benzothiazol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[3-[[2-(1,3-benzothiazol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid is CB(O)N1CCN(c2ccncc2NC(=O)c2ccnc(-c3ccc4ncsc4c3)n2)CC1.
What is the InChIKey of [4-[3-[[2-(1,3-benzothiazol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid?
The InChIKey is AZAGGYAAFYALBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BN7O2S/c1-23(32)30-10-8-29(9-11-30)19-5-6-24-13-18(19)28-22(31)17-4-7-25-21(27-17)15-2-3-16-20(12-15)33-14-26-16/h2-7,12-14,32H,8-11H2,1H3,(H,28,31).
What are the key properties of [4-[3-[[2-(1,3-benzothiazol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid?
[4-[3-[[2-(1,3-benzothiazol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid has a molecular weight of 459.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[2-(1,3-benzothiazol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 59569513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).