5-[[6-[N-(1,3-benzothiazol-2-yl)-2-formylanilino]-2-(2-methoxyanilino)-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile

C42H34N10O3S — CID 89224446

IUPAC5-[[6-[N-(1,3-benzothiazol-2-yl)-2-formylanilino]-2-(2-methoxyanilino)-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile
SMILESCOc1ccccc1Nc1nc(N(c2nc3ccccc3s2)c2ccccc2C=O)cc(C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccccc2o1
InChIInChI=1S/C42H34N10O3S/c1-25-22-35(51(31-18-10-6-14-26(31)24-53)41-46-30-17-9-13-21-34(30)56-41)47-38(44-28-15-7-11-19-32(28)54-5)36(25)48-49-39-27(23-43)37(42(2,3)4)50-52(39)40-45-29-16-8-12-20-33(29)55-40/h6-22,24H,1-5H3,(H,44,47)/b49-48+
InChIKeyXNNNYJQHQTZPNV-DSIMXMMZSA-N
MW758.87 g/mol
LogP10.95
Rot. Bonds10

About 5-[[6-[N-(1,3-benzothiazol-2-yl)-2-formylanilino]-2-(2-methoxyanilino)-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile

5-[[6-[N-(1,3-benzothiazol-2-yl)-2-formylanilino]-2-(2-methoxyanilino)-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile (PubChem CID 89224446) has the molecular formula C42H34N10O3S and a molecular weight of 758.87 g/mol. Its IUPAC name is 5-[[6-[N-(1,3-benzothiazol-2-yl)-2-formylanilino]-2-(2-methoxyanilino)-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[6-[N-(1,3-benzothiazol-2-yl)-2-formylanilino]-2-(2-methoxyanilino)-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile
PubChem CID89224446
Molecular FormulaC42H34N10O3S
Molecular Weight758.87 g/mol
Exact Mass758.25
IUPAC Name5-[[6-[N-(1,3-benzothiazol-2-yl)-2-formylanilino]-2-(2-methoxyanilino)-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile
SMILESCOc1ccccc1Nc1nc(N(c2nc3ccccc3s2)c2ccccc2C=O)cc(C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccccc2o1
InChIInChI=1S/C42H34N10O3S/c1-25-22-35(51(31-18-10-6-14-26(31)24-53)41-46-30-17-9-13-21-34(30)56-41)47-38(44-28-15-7-11-19-32(28)54-5)36(25)48-49-39-27(23-43)37(42(2,3)4)50-52(39)40-45-29-16-8-12-20-33(29)55-40/h6-22,24H,1-5H3,(H,44,47)/b49-48+
InChIKeyXNNNYJQHQTZPNV-DSIMXMMZSA-N
XLogP10.95
TPSA159.71 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.87
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[N-(1,3-benzothiazol-2-yl)-2-formylanilino]-2-(2-methoxyanilino)-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile?
The IUPAC name of 5-[[6-[N-(1,3-benzothiazol-2-yl)-2-formylanilino]-2-(2-methoxyanilino)-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile (CID 89224446) is 5-[[6-[N-(1,3-benzothiazol-2-yl)-2-formylanilino]-2-(2-methoxyanilino)-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[[6-[N-(1,3-benzothiazol-2-yl)-2-formylanilino]-2-(2-methoxyanilino)-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[[6-[N-(1,3-benzothiazol-2-yl)-2-formylanilino]-2-(2-methoxyanilino)-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile is COc1ccccc1Nc1nc(N(c2nc3ccccc3s2)c2ccccc2C=O)cc(C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccccc2o1.
What is the InChIKey of 5-[[6-[N-(1,3-benzothiazol-2-yl)-2-formylanilino]-2-(2-methoxyanilino)-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile?
The InChIKey is XNNNYJQHQTZPNV-DSIMXMMZSA-N. The full InChI is InChI=1S/C42H34N10O3S/c1-25-22-35(51(31-18-10-6-14-26(31)24-53)41-46-30-17-9-13-21-34(30)56-41)47-38(44-28-15-7-11-19-32(28)54-5)36(25)48-49-39-27(23-43)37(42(2,3)4)50-52(39)40-45-29-16-8-12-20-33(29)55-40/h6-22,24H,1-5H3,(H,44,47)/b49-48+.
What are the key properties of 5-[[6-[N-(1,3-benzothiazol-2-yl)-2-formylanilino]-2-(2-methoxyanilino)-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile?
5-[[6-[N-(1,3-benzothiazol-2-yl)-2-formylanilino]-2-(2-methoxyanilino)-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile has a molecular weight of 758.87 g/mol, XLogP of 10.95, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[N-(1,3-benzothiazol-2-yl)-2-formylanilino]-2-(2-methoxyanilino)-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile is sourced from PubChem (CID 89224446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).