tert-butyl-[[1-[2-(6-cyano-1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]amino]-oxidosulfanium

C26H23N5O2S — CID 174200459

IUPACtert-butyl-[[1-[2-(6-cyano-1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(Cc1cccc(C#N)n1)c1ccccc1-c1noc2cc(C#N)ccc12
InChIInChI=1S/C26H23N5O2S/c1-26(2,3)34(32)31-23(14-18-7-6-8-19(16-28)29-18)20-9-4-5-10-21(20)25-22-12-11-17(15-27)13-24(22)33-30-25/h4-13,23,31H,14H2,1-3H3
InChIKeyJNNIIYJMFZEIRG-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.97
Rot. Bonds6

About tert-butyl-[[1-[2-(6-cyano-1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]amino]-oxidosulfanium

tert-butyl-[[1-[2-(6-cyano-1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]amino]-oxidosulfanium (PubChem CID 174200459) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is tert-butyl-[[1-[2-(6-cyano-1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[1-[2-(6-cyano-1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]amino]-oxidosulfanium
PubChem CID174200459
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC Nametert-butyl-[[1-[2-(6-cyano-1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(Cc1cccc(C#N)n1)c1ccccc1-c1noc2cc(C#N)ccc12
InChIInChI=1S/C26H23N5O2S/c1-26(2,3)34(32)31-23(14-18-7-6-8-19(16-28)29-18)20-9-4-5-10-21(20)25-22-12-11-17(15-27)13-24(22)33-30-25/h4-13,23,31H,14H2,1-3H3
InChIKeyJNNIIYJMFZEIRG-UHFFFAOYSA-N
XLogP4.97
TPSA121.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[2-(6-cyano-1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[1-[2-(6-cyano-1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]amino]-oxidosulfanium (CID 174200459) is tert-butyl-[[1-[2-(6-cyano-1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[1-[2-(6-cyano-1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[1-[2-(6-cyano-1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])NC(Cc1cccc(C#N)n1)c1ccccc1-c1noc2cc(C#N)ccc12.
What is the InChIKey of tert-butyl-[[1-[2-(6-cyano-1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]amino]-oxidosulfanium?
The InChIKey is JNNIIYJMFZEIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-26(2,3)34(32)31-23(14-18-7-6-8-19(16-28)29-18)20-9-4-5-10-21(20)25-22-12-11-17(15-27)13-24(22)33-30-25/h4-13,23,31H,14H2,1-3H3.
What are the key properties of tert-butyl-[[1-[2-(6-cyano-1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]amino]-oxidosulfanium?
tert-butyl-[[1-[2-(6-cyano-1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]amino]-oxidosulfanium has a molecular weight of 469.57 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-[2-(6-cyano-1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]amino]-oxidosulfanium is sourced from PubChem (CID 174200459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).