5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[[(6R)-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]amino]-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile

C43H40N10O3S — CID 89363289

IUPAC5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[[(6R)-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]amino]-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile
SMILESCOC1=CC=CC(C)C1Nc1nc(N(c2nc3ccccc3s2)c2ccccc2OC)cc(C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccccc2o1
InChIInChI=1S/C43H40N10O3S/c1-25-15-14-21-33(55-7)36(25)48-39-37(49-50-40-27(24-44)38(43(3,4)5)51-53(40)41-45-28-16-8-11-19-31(28)56-41)26(2)23-35(47-39)52(30-18-10-12-20-32(30)54-6)42-46-29-17-9-13-22-34(29)57-42/h8-23,25,36H,1-7H3,(H,47,48)/b50-49+
InChIKeyZWHVKBHMIOSAMP-BNEIJSFPSA-N
MW776.93 g/mol
LogP10.91
Rot. Bonds10

About 5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[[(6R)-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]amino]-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-methoxyanilino]-2-[[(6R)-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]amino]-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile (PubChem CID 89363289) has the molecular formula C43H40N10O3S and a molecular weight of 776.93 g/mol. Its IUPAC name is 5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[[(6R)-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]amino]-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-methoxyanilino]-2-[[(6R)-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]amino]-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile
PubChem CID89363289
Molecular FormulaC43H40N10O3S
Molecular Weight776.93 g/mol
Exact Mass776.30
IUPAC Name5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[[(6R)-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]amino]-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile
SMILESCOC1=CC=CC(C)C1Nc1nc(N(c2nc3ccccc3s2)c2ccccc2OC)cc(C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccccc2o1
InChIInChI=1S/C43H40N10O3S/c1-25-15-14-21-33(55-7)36(25)48-39-37(49-50-40-27(24-44)38(43(3,4)5)51-53(40)41-45-28-16-8-11-19-31(28)56-41)26(2)23-35(47-39)52(30-18-10-12-20-32(30)54-6)42-46-29-17-9-13-22-34(29)57-42/h8-23,25,36H,1-7H3,(H,47,48)/b50-49+
InChIKeyZWHVKBHMIOSAMP-BNEIJSFPSA-N
XLogP10.91
TPSA151.87 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.93
LogP ≤ 510.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-methoxyanilino]-2-[[(6R)-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]amino]-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-methoxyanilino]-2-[[(6R)-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]amino]-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile (CID 89363289) is 5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[[(6R)-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]amino]-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-methoxyanilino]-2-[[(6R)-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]amino]-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-methoxyanilino]-2-[[(6R)-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]amino]-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile is COC1=CC=CC(C)C1Nc1nc(N(c2nc3ccccc3s2)c2ccccc2OC)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-methoxyanilino]-2-[[(6R)-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]amino]-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile?
The InChIKey is ZWHVKBHMIOSAMP-BNEIJSFPSA-N. The full InChI is InChI=1S/C43H40N10O3S/c1-25-15-14-21-33(55-7)36(25)48-39-37(49-50-40-27(24-44)38(43(3,4)5)51-53(40)41-45-28-16-8-11-19-31(28)56-41)26(2)23-35(47-39)52(30-18-10-12-20-32(30)54-6)42-46-29-17-9-13-22-34(29)57-42/h8-23,25,36H,1-7H3,(H,47,48)/b50-49+.
What are the key properties of 5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[[(6R)-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]amino]-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-methoxyanilino]-2-[[(6R)-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]amino]-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile has a molecular weight of 776.93 g/mol, XLogP of 10.91, 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-methoxyanilino]-2-[[(6R)-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]amino]-4-methyl-3-pyridinyl]diazenyl]-1-(1,3-benzoxazol-2-yl)-3-tert-butylpyrazole-4-carbonitrile is sourced from PubChem (CID 89363289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).