2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile

C34H30N12S — CID 147265125

IUPAC2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile
SMILESCCCCc1nn(-c2nc3ccccc3s2)c(/N=N/c2c(Nc3ccc(N)cc3)nc(Nc3ccc(N)cc3)c(C#N)c2C)c1C#N
InChIInChI=1S/C34H30N12S/c1-3-4-7-27-26(19-36)33(46(45-27)34-41-28-8-5-6-9-29(28)47-34)44-43-30-20(2)25(18-35)31(39-23-14-10-21(37)11-15-23)42-32(30)40-24-16-12-22(38)13-17-24/h5-6,8-17H,3-4,7,37-38H2,1-2H3,(H2,39,40,42)/b44-43+
InChIKeyCPIGQTHHDSLBMV-VGFSZAGXSA-N
MW638.77 g/mol
LogP8.34
Rot. Bonds10

About 2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile

2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile (PubChem CID 147265125) has the molecular formula C34H30N12S and a molecular weight of 638.77 g/mol. Its IUPAC name is 2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile
PubChem CID147265125
Molecular FormulaC34H30N12S
Molecular Weight638.77 g/mol
Exact Mass638.24
IUPAC Name2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile
SMILESCCCCc1nn(-c2nc3ccccc3s2)c(/N=N/c2c(Nc3ccc(N)cc3)nc(Nc3ccc(N)cc3)c(C#N)c2C)c1C#N
InChIInChI=1S/C34H30N12S/c1-3-4-7-27-26(19-36)33(46(45-27)34-41-28-8-5-6-9-29(28)47-34)44-43-30-20(2)25(18-35)31(39-23-14-10-21(37)11-15-23)42-32(30)40-24-16-12-22(38)13-17-24/h5-6,8-17H,3-4,7,37-38H2,1-2H3,(H2,39,40,42)/b44-43+
InChIKeyCPIGQTHHDSLBMV-VGFSZAGXSA-N
XLogP8.34
TPSA192.00 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 58.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile (CID 147265125) is 2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile is CCCCc1nn(-c2nc3ccccc3s2)c(/N=N/c2c(Nc3ccc(N)cc3)nc(Nc3ccc(N)cc3)c(C#N)c2C)c1C#N.
What is the InChIKey of 2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile?
The InChIKey is CPIGQTHHDSLBMV-VGFSZAGXSA-N. The full InChI is InChI=1S/C34H30N12S/c1-3-4-7-27-26(19-36)33(46(45-27)34-41-28-8-5-6-9-29(28)47-34)44-43-30-20(2)25(18-35)31(39-23-14-10-21(37)11-15-23)42-32(30)40-24-16-12-22(38)13-17-24/h5-6,8-17H,3-4,7,37-38H2,1-2H3,(H2,39,40,42)/b44-43+.
What are the key properties of 2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile?
2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile has a molecular weight of 638.77 g/mol, XLogP of 8.34, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 147265125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).